(1S,9R)-11-[(6-{[4-(4-chlorophenyl)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: 228234
• 分子式: C29H34ClN5O3
• 平均质量: 536.06496
• 单一同位素质量: 535.23501765
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(cc1)N1CCN(CC1)Cc1n(C)c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(=O)c1O
• InChI: InChI=1S/C29H34ClN5O3/c1-31-24(18-33-15-20-13-21(17-33)25-3-2-4-28(37)35(25)16-20)14-27(36)29(38)26(31)19-32-9-11-34(12-10-32)23-7-5-22(30)6-8-23/h2-8,14,20-21,38H,9-13,15-19H2,1H3
• InChIKey: FBZJSHIDSGOJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[(6-{[4-(4-chlorophenyl)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-(4-chlorophenyl)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: 164284144
• PubChem CID: 71755349

理论计算性质

• Acid pKa: 11.399062
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.79704714
• LogD (pH = 7.4): 1.7259337
• Log P: 2.3931031
• 摩尔折射率: 156.646 cm^3
• 极化性: 57.16659 Å^3
• 极化表面积: 70.57 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