(5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 822008
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n[nH]c(c1)CC(C)C)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C24H32N4O2/c1-16(2)11-19-13-21(26-25-19)22-12-18-15-27(14-17-5-7-20(30-3)8-6-17)23(29)24(18)9-4-10-28(22)24/h5-8,13,16,18,22H,4,9-12,14-15H2,1-3H3,(H,25,26)/t18-,22-,24-/m0/s1
• InChIKey: YMYGLFQQYUWGGB-OEOAZWSVSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(5-isobutyl-1H-pyrazol-3-yl)-2-(4-methoxybenzyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.307973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3776872
• LogD (pH = 7.4): 2.955102
• Log P: 3.239058
• 摩尔折射率: 117.9427 cm^3
• 极化性: 45.492867 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.08
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4