(4aS,8aR)-6-(3-cyclopropylpropanoyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 397628
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCC3CC3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)C(=O)CCC1CC1
• InChI: InChI=1S/C21H29N3O2/c25-20(8-6-16-4-5-16)23-13-11-19-17(15-23)7-9-21(26)24(19)14-10-18-3-1-2-12-22-18/h1-3,12,16-17,19H,4-11,13-15H2/t17-,19+/m0/s1
• InChIKey: CYMBUOKZXXOWMT-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-cyclopropylpropanoyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-cyclopropylpropanoyl)-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-cyclopropylpropanoyl)-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): 1.1366074
• LogD (pH = 7.4): 1.1799964
• Log P: 1.1805807
• 摩尔折射率: 99.8299 cm^3
• 极化性: 39.125084 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.16
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6