(4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 848439
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCO)CC2)(CC1)c1ccccc1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C21H28N2O3/c24-14-4-12-23-18-9-13-22(15-16(18)7-8-19(23)25)20(26)21(10-11-21)17-5-2-1-3-6-17/h1-3,5-6,16,18,24H,4,7-15H2/t16-,18+/m0/s1
• InChIKey: OFSYMTQRMNLOHW-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-[(1-phenylcyclopropyl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7818007
• LogD (pH = 7.4): 0.78180134
• Log P: 0.78180134
• 摩尔折射率: 99.7746 cm^3
• 极化性: 38.803104 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.0
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5