(3aR,6aR)-N-[2-(2,3-dimethoxyphenyl)ethyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 653471
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNC(=O)[C@]23CNC[C@@H]3CN(C2)C)cccc1OC
• InChI: InChI=1S/C18H27N3O3/c1-21-10-14-9-19-11-18(14,12-21)17(22)20-8-7-13-5-4-6-15(23-2)16(13)24-3/h4-6,14,19H,7-12H2,1-3H3,(H,20,22)/t14-,18-/m1/s1
• InChIKey: NTIYYOIJCJMBPA-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.4519186
• LogD (pH = 7.4): -3.4217322
• Log P: 0.1785139
• 摩尔折射率: 93.3759 cm^3
• 极化性: 36.584778 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.27
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6