5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase编号: 187936
• 分子式: C30H32N4O4S
• 平均质量: 544.66448
• 单一同位素质量: 544.21442652
• SMILES: C1(C(=O)N(C(=S)N(C1=O)C)C)(Cc1c2c(c(cc1)OC)cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=S)N(C1=O)C
• InChI: InChI=1S/C30H32N4O4S/c1-31-27(36)30(28(37)32(2)29(31)39,14-20-11-12-25(38-3)23-8-5-4-7-22(20)23)18-33-15-19-13-21(17-33)24-9-6-10-26(35)34(24)16-19/h4-12,19,21H,13-18H2,1-3H3/t19-,21+/m1/s1
• InChIKey: SIXJIUNHTBIAFX-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC传统名: 5-[(4-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione

登记号

• PubChem SID: 164243846
• PubChem CID: 1773866

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5213799
• LogD (pH = 7.4): 0.5449915
• Log P: 2.9163575
• 摩尔折射率: 156.1804 cm^3
• 极化性: 60.538944 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds