(3aR,6aR)-2-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-5-(cyclobutylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 634882
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@]12([C@@H](CN(C1)Cc1n(cc(c1)C(=O)C)C)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)CC1CCC1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C20H29N3O3/c1-14(24)16-6-18(21(2)8-16)11-23-10-17-9-22(7-15-4-3-5-15)12-20(17,13-23)19(25)26/h6,8,15,17H,3-5,7,9-13H2,1-2H3,(H,25,26)/t17-,20-/m1/s1
• InChIKey: JUSPIMIXUPSYFL-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-5-(cyclobutylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-5-(cyclobutylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-5-(cyclobutylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.617595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6422322
• LogD (pH = 7.4): -1.611146
• Log P: -1.5698951
• 摩尔折射率: 100.7491 cm^3
• 极化性: 38.85976 Å^3
• 极化表面积: 65.78 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: 1
• Log P: 1.58
• LOG S: -5.24
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 6