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

• ChemBase编号: 842167
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3ncccc3)CC2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C20H24N4O2/c21-14-20(8-9-20)19(26)23-11-7-17-15(13-23)4-5-18(25)24(17)12-6-16-3-1-2-10-22-16/h1-3,10,15,17H,4-9,11-13H2/t15-,17+/m0/s1
• InChIKey: BIFBKMZEMLTEQQ-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30909383
• LogD (pH = 7.4): 0.35248196
• Log P: 0.3530664
• 摩尔折射率: 95.8513 cm^3
• 极化性: 37.143208 Å^3
• 极化表面积: 77.3 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: -0.16
• LOG S: -1.91
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 4