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

• ChemBase编号: 839787
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: C1(=O)[C@@]23N([C@H](c4nc5c(s4)CCCC5)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H27N3O2S/c1-28-17-7-4-6-16(13-17)25-14-15-12-19(26-11-5-10-23(15,26)22(25)27)21-24-18-8-2-3-9-20(18)29-21/h4,6-7,13,15,19H,2-3,5,8-12,14H2,1H3/t15-,19-,23-/m0/s1
• InChIKey: VBPVOYNZXYDIJN-FOMLIJIXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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): 1.7158511
• LogD (pH = 7.4): 3.2655308
• Log P: 3.5237849
• 摩尔折射率: 112.6511 cm^3
• 极化性: 43.80476 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.21
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2