(1R,2S,3S,4R,5S)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}tricyclo[3.2.1.02,4]octane-3-carboxamide

• ChemBase编号: 787168
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H21N3O/c20-16(15-13-9-4-5-10(7-9)14(13)15)18-12-8-17-11-3-1-2-6-19(11)12/h8-10,13-15H,1-7H2,(H,18,20)/t9-,10+,13+,14-,15-
• InChIKey: IEDHFIOVSGBUQX-RJTWHSRJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3S,4R,5S)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}tricyclo[3.2.1.0^2,^4]octane-3-carboxamide
• IUPAC传统名: (1R,2S,3S,4R,5S)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}tricyclo[3.2.1.0^2,^4]octane-3-carboxamide
• 别名: (1R*,2S*,3r,4R*,5S*)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)tricyclo[3.2.1.0~2,4~]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.725345
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9653016
• LogD (pH = 7.4): 1.614636
• Log P: 1.645079
• 摩尔折射率: 76.553 cm^3
• 极化性: 29.214127 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.92
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2