(4aS,8aR)-6-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 521690
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c(n(nc1C)CCO)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c(C)nn(c1C)CCO
• InChI: InChI=1S/C19H32N4O2/c1-4-8-22-18-7-9-21(12-16(18)5-6-19(22)25)13-17-14(2)20-23(10-11-24)15(17)3/h16,18,24H,4-13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: NBLZJNYJJGANAP-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl}-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.400229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6324813
• LogD (pH = 7.4): -0.9245867
• Log P: 0.38792777
• 摩尔折射率: 111.1726 cm^3
• 极化性: 38.26035 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.72
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6