2-[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridine-6-carbonyl]benzonitrile

• ChemBase编号: 843996
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C19H23N3O2/c1-2-10-22-17-9-11-21(13-15(17)7-8-18(22)23)19(24)16-6-4-3-5-14(16)12-20/h3-6,15,17H,2,7-11,13H2,1H3/t15-,17+/m0/s1
• InChIKey: YDSXNEUTCLTKEA-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5319296
• LogD (pH = 7.4): 1.5319301
• Log P: 1.5319301
• 摩尔折射率: 92.2864 cm^3
• 极化性: 35.005405 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.52
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3