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

• ChemBase编号: 776149
• 分子式: C22H23ClN2O2S
• 平均质量: 414.94822
• 单一同位素质量: 414.11687667
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(sc1)C(=O)C)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1csc(c1)C(=O)C
• InChI: InChI=1S/C22H23ClN2O2S/c1-14(26)20-9-16(13-28-20)19-10-17-12-24(11-15-4-2-5-18(23)8-15)21(27)22(17)6-3-7-25(19)22/h2,4-5,8-9,13,17,19H,3,6-7,10-12H2,1H3/t17-,19-,22-/m0/s1
• InChIKey: JDCXFAREDCSGSV-JLMWRMLUSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(5-acetylthiophen-3-yl)-2-[(3-chlorophenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(5-acetylthiophen-3-yl)-2-[(3-chlorophenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(5-acetyl-3-thienyl)-2-(3-chlorobenzyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.909998
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7776871
• LogD (pH = 7.4): 3.2672992
• Log P: 3.4797864
• 摩尔折射率: 111.5134 cm^3
• 极化性: 43.163162 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.82
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4