(2S,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 328130
• 分子式: C22H23FN2O3S
• 平均质量: 414.4930232
• 单一同位素质量: 414.14134183
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@@H](C1)Sc1ccc(F)cc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)S[C@H]1C[C@H](N(C1)Cc1ccc2c(c1)OCO2)C(=O)NC1CC1
• InChI: InChI=1S/C22H23FN2O3S/c23-15-2-6-17(7-3-15)29-18-10-19(22(26)24-16-4-5-16)25(12-18)11-14-1-8-20-21(9-14)28-13-27-20/h1-3,6-9,16,18-19H,4-5,10-13H2,(H,24,26)/t18-,19-/m0/s1
• InChIKey: CWYSCKONUFXJHW-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-4-[(4-fluorophenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.326042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7731417
• LogD (pH = 7.4): 3.1802382
• Log P: 3.3454459
• 摩尔折射率: 109.9339 cm^3
• 极化性: 42.95151 Å^3
• 极化表面积: 50.8 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: 3.59
• LOG S: -3.84
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6