ethyl 4-[(5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-1-oxo-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 635012
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(c(n[nH]c1)C(=O)OCC)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)C1CCN(CC1)C)CCC2
• Canonical SMILES: CCOC(=O)c1n[nH]cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCN(CC1)C
• InChI: InChI=1S/C21H31N5O3/c1-3-29-19(27)18-16(12-22-23-18)17-11-14-13-25(15-5-9-24(2)10-6-15)20(28)21(14)7-4-8-26(17)21/h12,14-15,17H,3-11,13H2,1-2H3,(H,22,23)/t14-,17-,21-/m0/s1
• InChIKey: WLFVMIMKOPMXIF-LFRPXUGBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-1-oxo-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-[(5S,9aS,9bS)-2-(1-methylpiperidin-4-yl)-1-oxo-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-5-yl]-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-[(3aS*,5S*,9aS*)-2-(1-methyl-4-piperidinyl)-1-oxooctahydro-7H-pyrrolo[3,4-g]pyrrolizin-5-yl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.946887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8942773
• LogD (pH = 7.4): -0.7085468
• Log P: 0.3963503
• 摩尔折射率: 110.3437 cm^3
• 极化性: 42.407574 Å^3
• 极化表面积: 81.77 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: 1
• Log P: 0.76
• LOG S: -1.92
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3