(2S,4R)-N-cyclopropyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 822043
• 分子式: C22H25N3O4S
• 平均质量: 427.5166
• 单一同位素质量: 427.1565773
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@H](C1)Sc1ncccc1)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2C[C@@H](C[C@H]2C(=O)NC2CC2)Sc2ccccn2)cc2c1OCO2
• InChI: InChI=1S/C22H25N3O4S/c1-27-18-8-14(9-19-21(18)29-13-28-19)11-25-12-16(30-20-4-2-3-7-23-20)10-17(25)22(26)24-15-5-6-15/h2-4,7-9,15-17H,5-6,10-13H2,1H3,(H,24,26)/t16-,17+/m1/s1
• InChIKey: NQAMHPNHUWNFED-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-cyclopropyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-cyclopropyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-cyclopropyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.633302
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2319126
• LogD (pH = 7.4): 2.3488317
• Log P: 2.4218576
• 摩尔折射率: 114.3373 cm^3
• 极化性: 44.932476 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.22
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 6