(1S,9aR)-1-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase编号: 490968
• 分子式: C19H29ClN4
• 平均质量: 348.91336
• 单一同位素质量: 348.20807463
• SMILES: N1(c2ncccc2Cl)CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: Clc1cccnc1N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H29ClN4/c20-17-6-3-8-21-19(17)24-13-11-22(12-14-24)15-16-5-4-10-23-9-2-1-7-18(16)23/h3,6,8,16,18H,1-2,4-5,7,9-15H2/t16-,18+/m0/s1
• InChIKey: RDXRERMVVUAJND-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{[4-(3-chloro-2-pyridinyl)-1-piperazinyl]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4454277
• LogD (pH = 7.4): 1.3226081
• Log P: 3.3483357
• 摩尔折射率: 101.4806 cm^3
• 极化性: 39.10126 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -4.24
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3