1-[(4aR,8aR)-7-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 449888
• 分子式: C16H23ClN4O4
• 平均质量: 370.83122
• 单一同位素质量: 370.14078292
• SMILES: c1(C(=O)N2C[C@H]3[C@@](CC2)(CCN(C3)C(=O)COC)O)n(ncc1Cl)C
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1c(Cl)cnn1C)O
• InChI: InChI=1S/C16H23ClN4O4/c1-19-14(12(17)7-18-19)15(23)21-6-4-16(24)3-5-20(8-11(16)9-21)13(22)10-25-2/h7,11,24H,3-6,8-10H2,1-2H3/t11-,16-/m0/s1
• InChIKey: DUGFHQMNKYPYJY-ZBEGNZNMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-(4-chloro-2-methylpyrazole-3-carbonyl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5813514
• LogD (pH = 7.4): -1.5813495
• Log P: -1.5813494
• 摩尔折射率: 103.4615 cm^3
• 极化性: 35.15646 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: -2.14
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3