(3aR,6aR)-2-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 766556
• 分子式: C14H23N5OS
• 平均质量: 309.43032
• 单一同位素质量: 309.16233138
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C14H23N5OS/c1-18-8-11-7-15-9-14(11,10-18)12(20)16-4-6-21-13-17-3-5-19(13)2/h3,5,11,15H,4,6-10H2,1-2H3,(H,16,20)/t11-,14-/m1/s1
• InChIKey: KFVGBCFFFSWIIM-BXUZGUMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.465545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.3676424
• LogD (pH = 7.4): -4.1627016
• Log P: -0.55956924
• 摩尔折射率: 85.4578 cm^3
• 极化性: 33.197582 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.37
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5