(4aS,8aR)-6-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 712072
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c(n(nc1)C)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H28N6O/c1-14-16(9-22-23(14)2)12-24-7-6-18-15(11-24)3-4-19(26)25(18)8-5-17-10-20-13-21-17/h9-10,13,15,18H,3-8,11-12H2,1-2H3,(H,20,21)/t15-,18+/m0/s1
• InChIKey: KMRQCYKOHGHNNP-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7159069
• LogD (pH = 7.4): -1.2377017
• Log P: -0.008183012
• 摩尔折射率: 112.7608 cm^3
• 极化性: 38.6056 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.17
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5