2-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 851093
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1C[C@H]2[C@](CCN(C2)C(=O)COC)(CC1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)CC(=O)Nc1cn(nc1C)C)O
• InChI: InChI=1S/C18H29N5O4/c1-13-15(10-21(2)20-13)19-16(24)11-22-6-4-18(26)5-7-23(9-14(18)8-22)17(25)12-27-3/h10,14,26H,4-9,11-12H2,1-3H3,(H,19,24)/t14-,18-/m1/s1
• InChIKey: GJHBSUDKNUTPGO-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(4aR*,8aR*)-4a-hydroxy-7-(methoxyacetyl)octahydro-2,7-naphthyridin-2(1H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.327272
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.198624
• LogD (pH = 7.4): -2.196351
• Log P: -2.1428087
• 摩尔折射率: 112.7909 cm^3
• 极化性: 38.470634 Å^3
• 极化表面积: 99.93 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: 6
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.52
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5