N'1-[(3R,4S)-4-cyclopropyl-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 740432
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: C1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)Cc2cc(cc(c2)C)F)(CC1)C(=O)N
• Canonical SMILES: Cc1cc(CN2C[C@@H]([C@H](C2)NC(=O)C2(CC2)C(=O)N)C2CC2)cc(c1)F
• InChI: InChI=1S/C20H26FN3O2/c1-12-6-13(8-15(21)7-12)9-24-10-16(14-2-3-14)17(11-24)23-19(26)20(4-5-20)18(22)25/h6-8,14,16-17H,2-5,9-11H2,1H3,(H2,22,25)(H,23,26)/t16-,17+/m1/s1
• InChIKey: ZMZNIQACEWEELI-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(3R,4S)-4-cyclopropyl-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(3R,4S)-4-cyclopropyl-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[(3R*,4S*)-4-cyclopropyl-1-(3-fluoro-5-methylbenzyl)-3-pyrrolidinyl]-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.721599
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.610723
• LogD (pH = 7.4): 1.1632831
• Log P: 2.0085764
• 摩尔折射率: 97.0219 cm^3
• 极化性: 37.46761 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.28
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6