N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 425837
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCCO)(CC1)c1c(F)cccc1
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C20H27FN2O2/c21-17-5-2-1-4-16(17)20(8-9-20)19(25)22-18-13-23(10-3-11-24)12-15(18)14-6-7-14/h1-2,4-5,14-15,18,24H,3,6-13H2,(H,22,25)/t15-,18+/m1/s1
• InChIKey: OPVYIRSPXJZPLA-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-hydroxypropyl)-3-pyrrolidinyl]-1-(2-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.491446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1591364
• LogD (pH = 7.4): 0.5358149
• Log P: 1.8895937
• 摩尔折射率: 95.0814 cm^3
• 极化性: 36.93839 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.73
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7