(3aR,6aR)-N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 474576
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCc1c([nH]c2c1cc(C#N)cc2)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)[C@]13CNC[C@@H]3CN(C1)C)c([nH]2)C
• InChI: InChI=1S/C20H25N5O/c1-13-16(17-7-14(8-21)3-4-18(17)24-13)5-6-23-19(26)20-11-22-9-15(20)10-25(2)12-20/h3-4,7,15,22,24H,5-6,9-12H2,1-2H3,(H,23,26)/t15-,20-/m1/s1
• InChIKey: PSCHKDSUUPUHSU-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.860382
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.9821563
• LogD (pH = 7.4): -2.9519684
• Log P: 0.6482759
• 摩尔折射率: 102.4073 cm^3
• 极化性: 40.35428 Å^3
• 极化表面积: 83.95 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: 4
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.99
• 极化表面积: 83.95 Å^2
• 可自由旋转的化学键: 4