(1S,9R)-11-{[6-({4-[2-(2-chlorophenoxy)ethyl]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: 228194
• 分子式: C31H38ClN5O4
• 平均质量: 580.11752
• 单一同位素质量: 579.2612324
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(CC1)CCOc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1OCCN1CCN(CC1)Cc1n(C)c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(=O)c1O
• InChI: InChI=1S/C31H38ClN5O4/c1-33-24(20-36-17-22-15-23(19-36)26-6-4-8-30(39)37(26)18-22)16-28(38)31(40)27(33)21-35-11-9-34(10-12-35)13-14-41-29-7-3-2-5-25(29)32/h2-8,16,22-23,40H,9-15,17-21H2,1H3
• InChIKey: KBMZAYZENZMWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{[6-({4-[2-(2-chlorophenoxy)ethyl]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-[2-(2-chlorophenoxy)ethyl]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: 164284104
• PubChem CID: 71755310

理论计算性质

• Acid pKa: 11.465199
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.3081647
• LogD (pH = 7.4): 1.453247
• Log P: 2.1460326
• 摩尔折射率: 166.6997 cm^3
• 极化性: 61.94778 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 8
• 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