(3aR,6aR)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 532296
• 分子式: C14H21ClN4OS
• 平均质量: 328.86074
• 单一同位素质量: 328.11245999
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCc1sc(c(n1)C)Cl
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C14H21ClN4OS/c1-9-12(15)21-11(18-9)3-4-17-13(20)14-7-16-5-10(14)6-19(2)8-14/h10,16H,3-8H2,1-2H3,(H,17,20)/t10-,14-/m1/s1
• InChIKey: CQLQVLFUBRWNDV-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.516756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.5548816
• LogD (pH = 7.4): -3.5246637
• Log P: 0.07557801
• 摩尔折射率: 83.4855 cm^3
• 极化性: 33.07265 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 1.29
• LOG S: -2.7
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4