N'1-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 316747
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)Cc2c(C#N)cccc2)C(C)C)(CC1)C(=O)N
• Canonical SMILES: N#Cc1ccccc1CN1C[C@@H]([C@H](C1)C(C)C)NC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H26N4O2/c1-13(2)16-11-24(10-15-6-4-3-5-14(15)9-21)12-17(16)23-19(26)20(7-8-20)18(22)25/h3-6,13,16-17H,7-8,10-12H2,1-2H3,(H2,22,25)(H,23,26)/t16-,17+/m1/s1
• InChIKey: HEASDNPHFXVKSC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N'1-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-isopropylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[(3R*,4S*)-1-(2-cyanobenzyl)-4-isopropyl-3-pyrrolidinyl]-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.407751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35929257
• LogD (pH = 7.4): 1.2943641
• Log P: 1.6722753
• 摩尔折射率: 99.2881 cm^3
• 极化性: 38.583733 Å^3
• 极化表面积: 99.22 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: -0.02
• LOG S: -3.34
• 极化表面积: 99.22 Å^2
• 可自由旋转的化学键: 6