N-[(3R,4S)-4-cyclopropyl-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase编号: 381371
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCOC)C1)C1CC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C19H27FN2O3/c1-24-8-7-19(23)21-18-12-22(11-16(18)13-3-4-13)10-14-5-6-15(25-2)9-17(14)20/h5-6,9,13,16,18H,3-4,7-8,10-12H2,1-2H3,(H,21,23)/t16-,18+/m1/s1
• InChIKey: FNQMMGIQLVAIIR-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methoxypropanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-fluoro-4-methoxybenzyl)-3-pyrrolidinyl]-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 14.706813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45287198
• LogD (pH = 7.4): 1.2372574
• Log P: 1.6798146
• 摩尔折射率: 94.1571 cm^3
• 极化性: 36.592625 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: 1.53
• LOG S: -3.06
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8