2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-N-cyclopropylpyridine-4-carboxamide

• ChemBase编号: 504163
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C18H23N3O/c1-12-2-3-14-10-21(11-15(14)8-12)17-9-13(6-7-19-17)18(22)20-16-4-5-16/h2,6-7,9,14-16H,3-5,8,10-11H2,1H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: PLHHSYMINRWGJI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-N-cyclopropylpyridine-4-carboxamide
• IUPAC传统名: 2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-cyclopropylpyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3806107
• LogD (pH = 7.4): 2.4397376
• Log P: 2.4405499
• 摩尔折射率: 89.1121 cm^3
• 极化性: 33.071472 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.97
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3