methyl 4-{[(2S,4R)-2-(cyclopropylcarbamoyl)-4-(pyridin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase编号: 717156
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@H](C1)Sc1ncccc1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NC1CC1)Sc1ccccn1
• InChI: InChI=1S/C22H25N3O3S/c1-28-22(27)16-7-5-15(6-8-16)13-25-14-18(29-20-4-2-3-11-23-20)12-19(25)21(26)24-17-9-10-17/h2-8,11,17-19H,9-10,12-14H2,1H3,(H,24,26)/t18-,19+/m1/s1
• InChIKey: ALCRBNNZIAKINL-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2S,4R)-2-(cyclopropylcarbamoyl)-4-(pyridin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2S,4R)-2-(cyclopropylcarbamoyl)-4-(pyridin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate
• 别名: methyl 4-{[(2S,4R)-2-[(cyclopropylamino)carbonyl]-4-(2-pyridinylthio)-1-pyrrolidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.720447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3661016
• LogD (pH = 7.4): 2.7874773
• Log P: 2.9597723
• 摩尔折射率: 114.1325 cm^3
• 极化性: 44.353916 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.2
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7