1-[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-decahydro-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carbonitrile

• ChemBase编号: 750294
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3ccccc3)CC2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c22-15-21(10-11-21)20(26)23-12-9-18-17(14-23)6-7-19(25)24(18)13-8-16-4-2-1-3-5-16/h1-5,17-18H,6-14H2/t17-,18+/m0/s1
• InChIKey: KXCPORLXGKHBDL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-decahydro-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carbonitrile
• IUPAC传统名: 1-[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carbonitrile
• 别名: 1-{[(4aS*,8aR*)-2-oxo-1-(2-phenylethyl)octahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}cyclopropanecarbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5409151
• LogD (pH = 7.4): 1.5409154
• Log P: 1.5409154
• 摩尔折射率: 98.586 cm^3
• 极化性: 38.02751 Å^3
• 极化表面积: 64.41 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: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.17
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4