(2R)-N1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 858826
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: C(=O)(N1[C@@H](C(=O)N)CCC1)Nc1ccc(SCCc2ncccc2)cc1
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)Nc1ccc(cc1)SCCc1ccccn1
• InChI: InChI=1S/C19H22N4O2S/c20-18(24)17-5-3-12-23(17)19(25)22-15-6-8-16(9-7-15)26-13-10-14-4-1-2-11-21-14/h1-2,4,6-9,11,17H,3,5,10,12-13H2,(H2,20,24)(H,22,25)/t17-/m1/s1
• InChIKey: GYMSJTJAZCJVLR-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2R)-N1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)pyrrolidine-1,2-dicarboxamide
• 别名: (2R)-N~1~-{4-[(2-pyridin-2-ylethyl)thio]phenyl}pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.368792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6930727
• LogD (pH = 7.4): 1.9584378
• Log P: 1.9632818
• 摩尔折射率: 104.0252 cm^3
• 极化性: 39.538143 Å^3
• 极化表面积: 88.32 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: 3
• 质子供体: 2
• Log P: 0.45
• LOG S: -0.98
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6