N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-5-fluoro-2-methoxybenzamide

• ChemBase编号: 571846
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCO)c(ccc(c1)F)OC
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C17H23FN2O3/c1-23-16-5-4-12(18)8-13(16)17(22)19-15-10-20(6-7-21)9-14(15)11-2-3-11/h4-5,8,11,14-15,21H,2-3,6-7,9-10H2,1H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: HIBUPKDDVISSGL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-5-fluoro-2-methoxybenzamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-5-fluoro-2-methoxybenzamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-5-fluoro-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.563688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6616225
• LogD (pH = 7.4): 0.11011032
• Log P: 1.0565226
• 摩尔折射率: 85.3545 cm^3
• 极化性: 32.651474 Å^3
• 极化表面积: 61.8 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: 1.61
• LOG S: -2.93
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6