(4aS,8aR)-6-(2,4-dimethylpyrimidine-5-carbonyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 385733
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1C[C@H]2[C@H](N(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C18H26N4O3/c1-12-15(10-19-13(2)20-12)18(25)21-8-6-16-14(11-21)4-5-17(24)22(16)7-3-9-23/h10,14,16,23H,3-9,11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: GHWSABNSAFTLMV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2,4-dimethylpyrimidine-5-carbonyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2,4-dimethylpyrimidine-5-carbonyl)-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-1-(3-hydroxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.027788
• LogD (pH = 7.4): -1.0275366
• Log P: -1.0275334
• 摩尔折射率: 94.3301 cm^3
• 极化性: 35.58569 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.05
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4