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

• ChemBase编号: 688520
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3sccc3)CC2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C19H23N3O2S/c20-13-19(7-8-19)18(24)21-9-6-16-14(12-21)3-4-17(23)22(16)10-5-15-2-1-11-25-15/h1-2,11,14,16H,3-10,12H2/t14-,16+/m0/s1
• InChIKey: BEQOPIPKNRAYFJ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carbonitrile
• IUPAC传统名: 1-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carbonitrile
• 别名: 1-{[(4aS*,8aR*)-2-oxo-1-[2-(2-thienyl)ethyl]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): 1.4537965
• LogD (pH = 7.4): 1.4537967
• Log P: 1.4537967
• 摩尔折射率: 95.5863 cm^3
• 极化性: 36.71539 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: 1.01
• LOG S: -2.93
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 4