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

• ChemBase编号: 523648
• 分子式: C22H25ClN4O3
• 平均质量: 428.9119
• 单一同位素质量: 428.16151836
• SMILES: c1(c(n[nH]c1)C(=O)OCC)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: CCOC(=O)c1n[nH]cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN4O3/c1-2-30-20(28)19-17(11-24-25-19)18-10-15-13-26(12-14-5-3-6-16(23)9-14)21(29)22(15)7-4-8-27(18)22/h3,5-6,9,11,15,18H,2,4,7-8,10,12-13H2,1H3,(H,24,25)/t15-,18-,22-/m0/s1
• InChIKey: KWQITLPHAWGKGP-VPKVUBIPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.932648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3097812
• LogD (pH = 7.4): 2.7003815
• Log P: 2.8595767
• 摩尔折射率: 114.31 cm^3
• 极化性: 43.870144 Å^3
• 极化表面积: 78.53 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: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.07
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4