N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-aminopyridine-2-carboxamide

• ChemBase编号: 371899
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n1c(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cccc1N
• Canonical SMILES: Nc1cccc(n1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H24N4O/c17-15-8-3-6-13(19-15)16(21)18-11-12-5-4-10-20-9-2-1-7-14(12)20/h3,6,8,12,14H,1-2,4-5,7,9-11H2,(H2,17,19)(H,18,21)/t12-,14+/m0/s1
• InChIKey: ZWCMFBPDUZEOSZ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-aminopyridine-2-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-aminopyridine-2-carboxamide
• 别名: 6-amino-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.735449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9329711
• LogD (pH = 7.4): -0.5609345
• Log P: 1.4203684
• 摩尔折射率: 84.5006 cm^3
• 极化性: 31.89296 Å^3
• 极化表面积: 71.25 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: 2
• Log P: 1.99
• LOG S: -3.0
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3