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

• ChemBase编号: 432803
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)Nc2cc3c(n(c(c3)C)CCOC)cc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: COCCn1c(C)cc2c1ccc(c2)NC(=O)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C19H26N4O2/c1-13-7-14-8-17(3-4-18(14)23(13)5-6-25-2)21-19(24)22-11-15-9-20-10-16(15)12-22/h3-4,7-8,15-16,20H,5-6,9-12H2,1-2H3,(H,21,24)/t15-,16+
• InChIKey: SMBXQNLISCZVES-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-N-[1-(2-methoxyethyl)-2-methylindol-5-yl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-N-[1-(2-methoxyethyl)-2-methyl-1H-indol-5-yl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.197185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2508323
• LogD (pH = 7.4): -2.1391213
• Log P: 0.9895617
• 摩尔折射率: 99.8823 cm^3
• 极化性: 38.719604 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.65
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4