4-[(4aS,8aS)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridine-2-carbonyl]benzonitrile

• ChemBase编号: 821869
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2ccc(C#N)cc2)C[C@H]2[C@@](CC1)(CCN(C(=O)C1CCC1)C2)O
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C21H25N3O3/c22-12-15-4-6-17(7-5-15)20(26)24-11-9-21(27)8-10-23(13-18(21)14-24)19(25)16-2-1-3-16/h4-7,16,18,27H,1-3,8-11,13-14H2/t18-,21-/m0/s1
• InChIKey: XPBAMHVBZRFLTE-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,8aS)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridine-2-carbonyl]benzonitrile
• IUPAC传统名: 4-[(4aS,8aS)-7-cyclobutanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile
• 别名: 4-{[(4aS*,8aS*)-7-(cyclobutylcarbonyl)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.386892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7213265
• LogD (pH = 7.4): 0.7213273
• Log P: 0.72132736
• 摩尔折射率: 101.1442 cm^3
• 极化性: 38.593956 Å^3
• 极化表面积: 84.64 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: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.69
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 2