(1S,9R)-11-[(6-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-5-hydroxy-1-methyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 227621
• 分子式: C31H37N5O5
• 平均质量: 559.65598
• 单一同位素质量: 559.27946931
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCN(CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C31H37N5O5/c1-32-24(18-35-15-22-11-23(17-35)25-3-2-4-30(38)36(25)16-22)13-27(37)31(39)26(32)19-34-9-7-33(8-10-34)14-21-5-6-28-29(12-21)41-20-40-28/h2-6,12-13,22-23,39H,7-11,14-20H2,1H3
• InChIKey: CMIMSNSYFZLOCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[(6-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-5-hydroxy-1-methyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[(6-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-5-hydroxy-1-methyl-4-oxopyridin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164283531
• PubChem CID: 71754743

理论计算性质

• Acid pKa: 11.415978
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -2.4070826
• LogD (pH = 7.4): 0.5208363
• Log P: 1.2456448
• 摩尔折射率: 161.7222 cm^3
• 极化性: 60.00507 Å^3
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6
• 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