1-[(4aR,8aR)-4a-hydroxy-7-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 417310
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C3)C(=O)COC)O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)COC)O)C
• InChI: InChI=1S/C19H30N4O4/c1-4-7-23-12-16(14(2)20-23)18(25)22-9-6-19(26)5-8-21(10-15(19)11-22)17(24)13-27-3/h12,15,26H,4-11,13H2,1-3H3/t15-,19-/m0/s1
• InChIKey: UNDGKBPTCZHSAN-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-(3-methyl-1-propylpyrazole-4-carbonyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(methoxyacetyl)-7-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0948286
• LogD (pH = 7.4): -1.0946964
• Log P: -1.0946946
• 摩尔折射率: 112.6433 cm^3
• 极化性: 38.578766 Å^3
• 极化表面积: 87.9 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: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.77
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5