(2S,4R)-4-(2,4-difluorobenzamido)-N-(1H-indol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 537609
• 分子式: C21H20F2N4O2
• 平均质量: 398.4059064
• 单一同位素质量: 398.15543234
• SMILES: c1(C(=O)N[C@@H]2C[C@H](NC2)C(=O)NCc2c3c([nH]cc3)ccc2)c(cc(cc1)F)F
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1ccc(cc1F)F)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H20F2N4O2/c22-13-4-5-16(17(23)8-13)20(28)27-14-9-19(25-11-14)21(29)26-10-12-2-1-3-18-15(12)6-7-24-18/h1-8,14,19,24-25H,9-11H2,(H,26,29)(H,27,28)/t14-,19+/m1/s1
• InChIKey: QCICMDRAYKTHQF-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(2,4-difluorobenzamido)-N-(1H-indol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2,4-difluorobenzamido)-N-(1H-indol-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-[(2,4-difluorobenzoyl)amino]-N-(1H-indol-4-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.131823
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.1822994
• LogD (pH = 7.4): 0.3028048
• Log P: 1.8466727
• 摩尔折射率: 104.0048 cm^3
• 极化性: 40.34713 Å^3
• 极化表面积: 86.02 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: 3
• 质子供体: 4
• Log P: 1.79
• LOG S: -3.63
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 5