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

• ChemBase编号: 476857
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)[C@]12CNC[C@@H]2CN(C1)C
• InChI: InChI=1S/C18H27N3O2/c1-21-11-15-10-19-12-18(15,13-21)17(22)20-9-5-7-14-6-3-4-8-16(14)23-2/h3-4,6,8,15,19H,5,7,9-13H2,1-2H3,(H,20,22)/t15-,18-/m1/s1
• InChIKey: KXUUCHPGMFFRKL-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8496785
• LogD (pH = 7.4): -2.8194923
• Log P: 0.78075385
• 摩尔折射率: 91.5137 cm^3
• 极化性: 35.90593 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.7
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6