(2S,4R)-4-(furan-2-amido)-N-methyl-N-(quinolin-8-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 516630
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C(=O)([C@H]1NC[C@H](NC(=O)c2occc2)C1)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1nccc2)C)[C@H]1NC[C@@H](C1)NC(=O)c1ccco1
• InChI: InChI=1S/C21H22N4O3/c1-25(13-15-6-2-5-14-7-3-9-22-19(14)15)21(27)17-11-16(12-23-17)24-20(26)18-8-4-10-28-18/h2-10,16-17,23H,11-13H2,1H3,(H,24,26)/t16-,17+/m1/s1
• InChIKey: SQTCXHDARYEIEP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(furan-2-amido)-N-methyl-N-(quinolin-8-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(furan-2-amido)-N-methyl-N-(quinolin-8-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-(2-furoylamino)-N-methyl-N-(quinolin-8-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.12212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1516914
• LogD (pH = 7.4): -0.66457444
• Log P: 0.90408415
• 摩尔折射率: 103.6944 cm^3
• 极化性: 41.132126 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.79
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5