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

• ChemBase编号: 354199
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(c(n[nH]c1)C(=O)OCC)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)c1cc(OC)ccc1)CCC2
• Canonical SMILES: CCOC(=O)c1n[nH]cc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1cccc(c1)OC
• InChI: InChI=1S/C22H26N4O4/c1-3-30-20(27)19-17(12-23-24-19)18-10-14-13-25(15-6-4-7-16(11-15)29-2)21(28)22(14)8-5-9-26(18)22/h4,6-7,11-12,14,18H,3,5,8-10,13H2,1-2H3,(H,23,24)/t14-,18-,22-/m0/s1
• InChIKey: ZALWKBWZIYDIDC-SDYXESRWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.932451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6618724
• LogD (pH = 7.4): 1.9214681
• Log P: 2.031346
• 摩尔折射率: 111.1334 cm^3
• 极化性: 42.663147 Å^3
• 极化表面积: 87.76 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: 3.23
• LOG S: -3.46
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 3