1-[(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carbonitrile

• ChemBase编号: 750212
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC3=CCCCC3)CC2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC1=CCCCC1
• InChI: InChI=1S/C21H29N3O2/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/h4,17-18H,1-3,5-14H2/t17-,18+/m0/s1
• InChIKey: RBVIGNJTUSOQHQ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6030993
• LogD (pH = 7.4): 1.6030998
• Log P: 1.6030998
• 摩尔折射率: 100.4914 cm^3
• 极化性: 38.51725 Å^3
• 极化表面积: 64.41 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.83
• 极化表面积: 64.41 Å^2