N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-4-phenylpyridine-3-carboxamide

• ChemBase编号: 793609
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: C(=O)(c1c(c2ccccc2)ccnc1C)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C18H21N3O/c1-12-17(18(22)21-15-8-7-14(19)11-15)16(9-10-20-12)13-5-3-2-4-6-13/h2-6,9-10,14-15H,7-8,11,19H2,1H3,(H,21,22)/t14-,15-/m1/s1
• InChIKey: KIVBQLRJPIRNLB-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-4-phenylpyridine-3-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-4-phenylpyridine-3-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-2-methyl-4-phenylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.859591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7294954
• LogD (pH = 7.4): -1.0743933
• Log P: 1.3967928
• 摩尔折射率: 87.3005 cm^3
• 极化性: 35.021343 Å^3
• 极化表面积: 68.01 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: 1.83
• LOG S: -2.92
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3