(1R,9aR)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-octahydro-1H-quinolizine-1-carboxamide

• ChemBase编号: 667312
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(nc(cs1)CNC(=O)[C@H]1[C@@H]2N(CCC1)CCCC2)N1CCCC1
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H28N4OS/c23-17(15-6-5-11-21-8-2-1-7-16(15)21)19-12-14-13-24-18(20-14)22-9-3-4-10-22/h13,15-16H,1-12H2,(H,19,23)/t15-,16-/m1/s1
• InChIKey: XBVOFAGIZHCEFL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-octahydro-1H-quinolizine-1-carboxamide
• IUPAC传统名: (1R,9aR)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-octahydro-1H-quinolizine-1-carboxamide
• 别名: (1R,9aR)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]octahydro-2H-quinolizine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.203509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8689999
• LogD (pH = 7.4): 0.6373993
• Log P: 2.4088833
• 摩尔折射率: 97.4888 cm^3
• 极化性: 37.415573 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.67
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4