(4aS,8aR)-6-cyclopropanecarbonyl-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 475439
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1([C@H]2[C@H](CN(C(=O)C3CC3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)C(=O)C1CC1
• InChI: InChI=1S/C19H25N3O2/c23-18-7-6-15-13-21(19(24)14-4-5-14)11-9-17(15)22(18)12-8-16-3-1-2-10-20-16/h1-3,10,14-15,17H,4-9,11-13H2/t15-,17+/m0/s1
• InChIKey: SQWVCAZUDFTUOY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-cyclopropanecarbonyl-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-cyclopropanecarbonyl-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(cyclopropylcarbonyl)-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.50343764
• LogD (pH = 7.4): 0.5468262
• Log P: 0.54741067
• 摩尔折射率: 90.6538 cm^3
• 极化性: 35.445763 Å^3
• 极化表面积: 53.51 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: 0.89
• LOG S: -1.05
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4