4-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 736253
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(c2cc(C(=O)NCc3cnccc3)ncc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ccnc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H22N4O2/c24-17-8-14-3-4-15(9-17)23(14)16-5-7-21-18(10-16)19(25)22-12-13-2-1-6-20-11-13/h1-2,5-7,10-11,14-15,17,24H,3-4,8-9,12H2,(H,22,25)/t14-,15+,17+
• InChIKey: XIFANXCDNHSBFC-QLPKVWCKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.400845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5443501
• LogD (pH = 7.4): 0.67218924
• Log P: 0.6739758
• 摩尔折射率: 94.9942 cm^3
• 极化性: 35.998245 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: -1.29
• LOG S: -0.58
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4