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

• ChemBase编号: 354353
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1sc(nc1)c1ccccc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnc(s1)c1ccccc1
• InChI: InChI=1S/C26H27N3O2S/c1-31-22-11-6-5-10-19(22)16-28-17-20-14-21(29-13-7-12-26(20,29)25(28)30)23-15-27-24(32-23)18-8-3-2-4-9-18/h2-6,8-11,15,20-21H,7,12-14,16-17H2,1H3/t20-,21-,26-/m0/s1
• InChIKey: XDIBOYNUSUXSQS-WOVHNISZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3439409
• LogD (pH = 7.4): 3.1155865
• Log P: 4.063544
• 摩尔折射率: 135.9732 cm^3
• 极化性: 49.452362 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 4.02
• LOG S: -4.66
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4