N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-6-chloropyridine-3-carboxamide

• ChemBase编号: 228113
• 分子式: C23H27ClN4O2
• 平均质量: 426.93908
• 单一同位素质量: 426.1822538
• SMILES: C(=O)(c1cnc(cc1)Cl)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: Clc1ccc(cn1)C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H27ClN4O2/c24-21-11-8-18(15-25-21)23(30)27-19-9-6-16(7-10-19)22(29)26-14-17-4-3-13-28-12-2-1-5-20(17)28/h6-11,15,17,20H,1-5,12-14H2,(H,26,29)(H,27,30)/t17-,20+/m0/s1
• InChIKey: YHYBAOJYCJJWPR-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-6-chloropyridine-3-carboxamide
• IUPAC传统名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-6-chloropyridine-3-carboxamide

登记号

• PubChem SID: 164284023
• PubChem CID: 71755230

理论计算性质

• Acid pKa: 10.948502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18273814
• LogD (pH = 7.4): 1.1511868
• Log P: 3.0334003
• 摩尔折射率: 121.2583 cm^3
• 极化性: 45.29696 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds