N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methanesulfonylpropanamide

• ChemBase编号: 329291
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(CCC(=O)N[C@@H]1[C@H](CN(C1)CCCO)c1ccccc1)C
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)c1ccccc1)NC(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-24(22,23)11-8-17(21)18-16-13-19(9-5-10-20)12-15(16)14-6-3-2-4-7-14/h2-4,6-7,15-16,20H,5,8-13H2,1H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: FTKGHJPGZDAURS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methanesulfonylpropanamide
• IUPAC传统名: N-[(3R,4S)-1-(3-hydroxypropyl)-4-phenylpyrrolidin-3-yl]-3-methanesulfonylpropanamide
• 别名: N-[(3R*,4S*)-1-(3-hydroxypropyl)-4-phenyl-3-pyrrolidinyl]-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.253499
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.549599
• LogD (pH = 7.4): -1.2049236
• Log P: -1.0672214
• 摩尔折射率: 94.2077 cm^3
• 极化性: 37.404358 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.6
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 8