1-[(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carbonitrile

• ChemBase编号: 652429
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3oc(cc3)C)CC2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccc(o1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-2-4-16(26-14)6-11-23-17-7-10-22(12-15(17)3-5-18(23)24)19(25)20(13-21)8-9-20/h2,4,15,17H,3,5-12H2,1H3/t15-,17+/m0/s1
• InChIKey: KPXZYEJIUIBTJD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carbonitrile
• IUPAC传统名: 1-[(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carbonitrile
• 别名: 1-{[(4aS*,8aR*)-1-[2-(5-methyl-2-furyl)ethyl]-2-oxooctahydro-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): 0.57202166
• LogD (pH = 7.4): 0.5720219
• Log P: 0.5720219
• 摩尔折射率: 96.237 cm^3
• 极化性: 36.69531 Å^3
• 极化表面积: 77.55 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: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.88
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4