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

• ChemBase编号: 377809
• 分子式: C22H26ClN3OS
• 平均质量: 415.97934
• 单一同位素质量: 415.14851115
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1nc(cs1)C(C)C)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1scc(n1)C(C)C
• InChI: InChI=1S/C22H26ClN3OS/c1-14(2)18-13-28-20(24-18)19-10-16-12-25(11-15-5-3-6-17(23)9-15)21(27)22(16)7-4-8-26(19)22/h3,5-6,9,13-14,16,19H,4,7-8,10-12H2,1-2H3/t16-,19-,22-/m0/s1
• InChIKey: YOOUVXHTEGDWQO-BPXKWBHBSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.15
• LOG S: -4.62
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 112.6241 cm^3
• 极化性: 43.971 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4860985
• LogD (pH = 7.4): 4.0217967
• Log P: 4.268298