3-{[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonyl}-N-cyclopropylbenzamide

• ChemBase编号: 712637
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCO)N)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C16H23N3O4S/c17-15-10-19(9-12(15)6-7-20)24(22,23)14-3-1-2-11(8-14)16(21)18-13-4-5-13/h1-3,8,12-13,15,20H,4-7,9-10,17H2,(H,18,21)/t12-,15-/m0/s1
• InChIKey: ZQWWSCOWBHBEKD-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonyl}-N-cyclopropylbenzamide
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-ylsulfonyl]-N-cyclopropylbenzamide
• 别名: 3-{[(3R*,4S*)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonyl}-N-cyclopropylbenzamide

理论计算性质

JChem

• Acid pKa: 14.107099
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7212539
• LogD (pH = 7.4): -2.4715283
• Log P: -0.7950587
• 摩尔折射率: 90.6581 cm^3
• 极化性: 35.754986 Å^3
• 极化表面积: 112.73 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: 3
• Log P: -0.41
• LOG S: -2.74
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 5