(2S,4R)-1-(2,2-diphenylethyl)-4-[(1-ethylpiperidin-4-yl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 696901
• 分子式: C29H42N4O
• 平均质量: 462.66998
• 单一同位素质量: 462.33586198
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCN(CC1)CC)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H42N4O/c1-4-32-17-15-25(16-18-32)31-26-19-28(29(34)30-22(2)3)33(20-26)21-27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,22,25-28,31H,4,15-21H2,1-3H3,(H,30,34)/t26-,28+/m1/s1
• InChIKey: ZEIUYUCQXAOVPF-IAPPQJPRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,2-diphenylethyl)-4-[(1-ethylpiperidin-4-yl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,2-diphenylethyl)-4-[(1-ethylpiperidin-4-yl)amino]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,2-diphenylethyl)-4-[(1-ethyl-4-piperidinyl)amino]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.69398
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3667505
• LogD (pH = 7.4): 0.44934347
• Log P: 3.549549
• 摩尔折射率: 141.1292 cm^3
• 极化性: 55.53565 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.05
• LOG S: -3.56
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7