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

• ChemBase编号: 587224
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(c(n[nH]c1)C(=O)OCC)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)Cc1cnccc1)CCC2
• Canonical SMILES: CCOC(=O)c1n[nH]cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H25N5O3/c1-2-29-19(27)18-16(11-23-24-18)17-9-15-13-25(12-14-5-3-7-22-10-14)20(28)21(15)6-4-8-26(17)21/h3,5,7,10-11,15,17H,2,4,6,8-9,12-13H2,1H3,(H,23,24)/t15-,17-,21-/m0/s1
• InChIKey: BWJXFJZAOBHYRO-WJPUGNRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.93257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49043283
• LogD (pH = 7.4): 0.89725405
• Log P: 1.0378596
• 摩尔折射率: 107.3483 cm^3
• 极化性: 41.09656 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.4
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4