(3aR,6aR)-2-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 319635
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)[C@@]12[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C15H22N6OS/c1-10-19-21-7-12(18-14(21)23-10)3-4-17-13(22)15-8-16-5-11(15)6-20(2)9-15/h7,11,16H,3-6,8-9H2,1-2H3,(H,17,22)/t11-,15-/m1/s1
• InChIKey: RQJXOJVHOHEJRU-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-methyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.080664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.17759
• LogD (pH = 7.4): -4.144091
• Log P: -0.54380405
• 摩尔折射率: 109.8635 cm^3
• 极化性: 34.1208 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.59
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4