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

• ChemBase编号: 641365
• 分子式: C28H40N4O
• 平均质量: 448.6434
• 单一同位素质量: 448.32021192
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCN(CC1)C)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H40N4O/c1-21(2)29-28(33)27-18-25(30-24-14-16-31(3)17-15-24)19-32(27)20-26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,24-27,30H,14-20H2,1-3H3,(H,29,33)/t25-,27+/m1/s1
• InChIKey: GOZUSDIQTVBLEC-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,2-diphenylethyl)-4-[(1-methylpiperidin-4-yl)amino]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,2-diphenylethyl)-N-isopropyl-4-[(1-methylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,2-diphenylethyl)-N-isopropyl-4-[(1-methyl-4-piperidinyl)amino]-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): -2.4995906
• LogD (pH = 7.4): 0.30259746
• Log P: 3.1927412
• 摩尔折射率: 136.3806 cm^3
• 极化性: 53.689617 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 3.33
• LOG S: -3.23
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7