N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide

• ChemBase编号: 396227
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: C(=O)(N[C@H]1[C@@H](CNC1)O)c1ccc(CSc2ncccc2)cc1
• Canonical SMILES: O[C@@H]1CNC[C@H]1NC(=O)c1ccc(cc1)CSc1ccccn1
• InChI: InChI=1S/C17H19N3O2S/c21-15-10-18-9-14(15)20-17(22)13-6-4-12(5-7-13)11-23-16-3-1-2-8-19-16/h1-8,14-15,18,21H,9-11H2,(H,20,22)/t14-,15-/m1/s1
• InChIKey: VFUQWUNRLOPWDV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• IUPAC传统名: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• 别名: N-[(3R*,4R*)-4-hydroxypyrrolidin-3-yl]-4-[(pyridin-2-ylthio)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.121052
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6315671
• LogD (pH = 7.4): -0.6746168
• Log P: 1.5667633
• 摩尔折射率: 91.9985 cm^3
• 极化性: 35.537697 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.54
• LOG S: -2.92
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5