N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 780245
• 分子式: C17H24FN3O4S
• 平均质量: 385.4535632
• 单一同位素质量: 385.14715548
• SMILES: S(=O)(=O)(N1[C@H](CO)CCC1)c1cc(C(=O)NC[C@H]2NC[C@H](C2)F)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C17H24FN3O4S/c18-13-8-14(19-9-13)10-20-17(23)12-3-1-5-16(7-12)26(24,25)21-6-2-4-15(21)11-22/h1,3,5,7,13-15,19,22H,2,4,6,8-11H2,(H,20,23)/t13-,14-,15-/m0/s1
• InChIKey: VVQSBPMLZDVBPS-KKUMJFAQSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]benzamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.954326
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.282346
• LogD (pH = 7.4): -1.7625892
• Log P: -0.27903712
• 摩尔折射率: 95.0493 cm^3
• 极化性: 37.356113 Å^3
• 极化表面积: 98.74 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: -0.2
• LOG S: -3.15
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5