N-[2-(6-{[1,3-dimethyl-2,4,6-trioxo-5-({6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl}methyl)-1,3-diazinan-5-yl]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide

• ChemBase编号: 189529
• 分子式: C37H41N5O8
• 平均质量: 683.75014
• 单一同位素质量: 683.2955133
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(Cc1c(c2c(cc1CCN(C(=O)c1ccccc1)C)OCO2)OC)CN1CC2c3n(c(=O)ccc3)CC(C2)C1
• Canonical SMILES: COc1c(CC2(CN3CC4CC(C3)c3n(C4)c(=O)ccc3)C(=O)N(C)C(=O)N(C2=O)C)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C37H41N5O8/c1-38(33(44)24-9-6-5-7-10-24)14-13-25-16-29-32(50-22-49-29)31(48-4)27(25)17-37(34(45)39(2)36(47)40(3)35(37)46)21-41-18-23-15-26(20-41)28-11-8-12-30(43)42(28)19-23/h5-12,16,23,26H,13-15,17-22H2,1-4H3
• InChIKey: ILGHKDWGCFMCEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-{[1,3-dimethyl-2,4,6-trioxo-5-({6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl}methyl)-1,3-diazinan-5-yl]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide
• IUPAC传统名: N-[2-(6-{[1,3-dimethyl-2,4,6-trioxo-5-({6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl}methyl)-1,3-diazinan-5-yl]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide

登记号

• PubChem SID: 164245439
• PubChem CID: 3502031

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): -1.3436364
• LogD (pH = 7.4): 0.103623636
• Log P: 1.9713714
• 摩尔折射率: 185.7456 cm^3
• 极化性: 70.15188 Å^3
• 极化表面积: 129.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds