(5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 766038
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1nc3c(s1)CCCC3)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C24H29N3O2S/c1-29-18-9-7-16(8-10-18)14-26-15-17-13-20(27-12-4-11-24(17,27)23(26)28)22-25-19-5-2-3-6-21(19)30-22/h7-10,17,20H,2-6,11-15H2,1H3/t17-,20-,24-/m0/s1
• InChIKey: FJXFLIZACRXHKS-REIDKSKDSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(4-methoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(4-methoxybenzyl)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-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): 1.5651145
• LogD (pH = 7.4): 3.216252
• Log P: 3.5902996
• 摩尔折射率: 117.4861 cm^3
• 极化性: 45.653133 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.94
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3