(3ar,6ar)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 610752
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: [C@]12(C(=O)N(Cc3nc4c(s3)CCCC4)C)[C@@H](CNC2)CNC1
• Canonical SMILES: CN(C(=O)[C@]12CNC[C@@H]2CNC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H24N4OS/c1-20(8-14-19-12-4-2-3-5-13(12)22-14)15(21)16-9-17-6-11(16)7-18-10-16/h11,17-18H,2-10H2,1H3/t11-,16-
• InChIKey: SOOSQOGIQUOXBL-SXUIPJSXSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.828193
• LogD (pH = 7.4): -3.9899259
• Log P: 0.23639217
• 摩尔折射率: 86.8284 cm^3
• 极化性: 33.969425 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 2.01
• LOG S: -3.25
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3