3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 679308
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(N1C[C@@H](CC1)O)c1cc(C(=O)NCCc2ccncc2)ccc1
• Canonical SMILES: O[C@@H]1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C18H21N3O4S/c22-16-7-11-21(13-16)26(24,25)17-3-1-2-15(12-17)18(23)20-10-6-14-4-8-19-9-5-14/h1-5,8-9,12,16,22H,6-7,10-11,13H2,(H,20,23)/t16-/m1/s1
• InChIKey: JNBKKZCYOYROQM-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-[2-(pyridin-4-yl)ethyl]benzamide
• IUPAC传统名: 3-[(3R)-3-hydroxypyrrolidin-1-ylsulfonyl]-N-[2-(pyridin-4-yl)ethyl]benzamide
• 别名: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl}-N-(2-pyridin-4-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.941342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0382117
• LogD (pH = 7.4): 0.1527705
• Log P: 0.15450683
• 摩尔折射率: 98.054 cm^3
• 极化性: 38.111897 Å^3
• 极化表面积: 99.6 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: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -1.87
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5