N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase编号: 782642
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N[C@@H]1[C@H](CN(C(=O)COC)C1)C1CC1
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@H](C1)NC(=O)C(=O)c1cccn1C)C1CC1
• InChI: InChI=1S/C17H23N3O4/c1-19-7-3-4-14(19)16(22)17(23)18-13-9-20(15(21)10-24-2)8-12(13)11-5-6-11/h3-4,7,11-13H,5-6,8-10H2,1-2H3,(H,18,23)/t12-,13+/m1/s1
• InChIKey: GZGXYHQWFFBNAZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methoxyacetyl)pyrrolidin-3-yl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.378334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.102413215
• LogD (pH = 7.4): -0.10241721
• Log P: -0.10241316
• 摩尔折射率: 87.5817 cm^3
• 极化性: 33.6685 Å^3
• 极化表面积: 80.64 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: 1
• Log P: -0.43
• LOG S: -2.57
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6