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

• ChemBase编号: 669400
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ncccc1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)Sc1ccccn1
• InChI: InChI=1S/C22H27N3O3S/c1-15(2)24-21(26)19-12-18(29-20-6-4-5-11-23-20)14-25(19)13-16-7-9-17(10-8-16)22(27)28-3/h4-11,15,18-19H,12-14H2,1-3H3,(H,24,26)/t18-,19+/m1/s1
• InChIKey: YSYHJTPMYUXZNH-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.821166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6426705
• LogD (pH = 7.4): 3.0844045
• Log P: 3.267591
• 摩尔折射率: 116.0887 cm^3
• 极化性: 45.080643 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: 3.24
• LOG S: -4.2
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6