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

• ChemBase编号: 682685
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n[nH]c(c1)C(C)C)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C23H30N4O2/c1-15(2)19-12-20(25-24-19)21-11-17-14-26(13-16-6-4-7-18(10-16)29-3)22(28)23(17)8-5-9-27(21)23/h4,6-7,10,12,15,17,21H,5,8-9,11,13-14H2,1-3H3,(H,24,25)/t17-,21-,23-/m0/s1
• InChIKey: SFTIIIPYALOIFV-HYVJGQCMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.138082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1148361
• LogD (pH = 7.4): 2.636794
• Log P: 2.8724432
• 摩尔折射率: 113.2647 cm^3
• 极化性: 43.651043 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.98
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3