2-(4-fluorophenyl)-N-[(3R,5S)-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 523659
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: C(=O)(N1[C@@H](COC)CCC1)[C@H]1NC[C@@H](C1)NC(=O)Cc1ccc(F)cc1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)[C@H]1NC[C@@H](C1)NC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O3/c1-26-12-16-3-2-8-23(16)19(25)17-10-15(11-21-17)22-18(24)9-13-4-6-14(20)7-5-13/h4-7,15-17,21H,2-3,8-12H2,1H3,(H,22,24)/t15-,16-,17+/m1/s1
• InChIKey: NJZYCRYEGSUKNK-ZACQAIPSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[(3R,5S)-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[(3R,5S)-5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetamide
• 别名: 2-(4-fluorophenyl)-N-((3R,5S)-5-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.880805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5356598
• LogD (pH = 7.4): -1.0653609
• Log P: 0.5031661
• 摩尔折射率: 95.2921 cm^3
• 极化性: 37.14939 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.74
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6