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

• ChemBase编号: 776310
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCCOC)c(ccc(c1)F)OC
• Canonical SMILES: COCCCN1C[C@@H]([C@H](C1)NC(=O)c1cc(F)ccc1OC)C1CC1
• InChI: InChI=1S/C19H27FN2O3/c1-24-9-3-8-22-11-16(13-4-5-13)17(12-22)21-19(23)15-10-14(20)6-7-18(15)25-2/h6-7,10,13,16-17H,3-5,8-9,11-12H2,1-2H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: SQESNTFLDUFWHW-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.567776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4190956
• LogD (pH = 7.4): 0.1938891
• Log P: 1.7596089
• 摩尔折射率: 94.9711 cm^3
• 极化性: 36.386536 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.56
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8