(4aS,8aR)-1-(3-methoxypropyl)-6-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 713753
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCOC)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCOC
• InChI: InChI=1S/C20H32N4O3/c1-4-9-24-15(2)17(13-21-24)20(26)22-11-8-18-16(14-22)6-7-19(25)23(18)10-5-12-27-3/h13,16,18H,4-12,14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: KRUKCUAFEACVJZ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-(5-methyl-1-propylpyrazole-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3161951
• LogD (pH = 7.4): 0.31623894
• Log P: 0.3162395
• 摩尔折射率: 116.5268 cm^3
• 极化性: 39.758137 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.5
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7