N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(pyrrolidin-1-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide

• ChemBase编号: 642964
• 分子式: C24H32N4OS
• 平均质量: 424.60208
• 单一同位素质量: 424.22968266
• SMILES: c1(c(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)ccc(n1)c1cscc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCCC1)c1cscc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H32N4OS/c29-24(25-16-18-6-5-14-27-11-2-1-7-22(18)27)20-8-9-21(19-10-15-30-17-19)26-23(20)28-12-3-4-13-28/h8-10,15,17-18,22H,1-7,11-14,16H2,(H,25,29)/t18-,22+/m0/s1
• InChIKey: VCZFFCBUHVNIAI-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(pyrrolidin-1-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(pyrrolidin-1-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• 别名: N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-2-(1-pyrrolidinyl)-6-(3-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.278879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8034832
• LogD (pH = 7.4): 2.1732814
• Log P: 4.190803
• 摩尔折射率: 124.0118 cm^3
• 极化性: 48.13711 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.05
• LOG S: -5.92
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5