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

• ChemBase编号: 513675
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1sc(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CNC(=O)[C@]12CNC[C@@H]2CN(C1)C
• InChI: InChI=1S/C19H24N4O2S/c1-23-10-13-7-20-11-19(13,12-23)18(24)22-9-14-8-21-17(26-14)15-5-3-4-6-16(15)25-2/h3-6,8,13,20H,7,9-12H2,1-2H3,(H,22,24)/t13-,19-/m1/s1
• InChIKey: UWMBBTKVRDRGRC-BFUOFWGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.137394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6884027
• LogD (pH = 7.4): -2.6698992
• Log P: 0.8635264
• 摩尔折射率: 112.2518 cm^3
• 极化性: 40.280647 Å^3
• 极化表面积: 66.49 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: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.44
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5