(2S,4R)-N-(2-methoxyethyl)-4-({[4-(propan-2-yl)phenyl]methyl}amino)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 499545
• 分子式: C26H44N4O2
• 平均质量: 444.65316
• 单一同位素质量: 444.34642667
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1ccc(cc1)C(C)C)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCC)NCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C26H44N4O2/c1-5-13-29-14-10-24(11-15-29)30-19-23(17-25(30)26(31)27-12-16-32-4)28-18-21-6-8-22(9-7-21)20(2)3/h6-9,20,23-25,28H,5,10-19H2,1-4H3,(H,27,31)/t23-,25+/m1/s1
• InChIKey: XCCXBKYSHPQPKZ-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(2-methoxyethyl)-4-({[4-(propan-2-yl)phenyl]methyl}amino)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(4-isopropylphenyl)methyl]amino}-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-isopropylbenzyl)amino]-N-(2-methoxyethyl)-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.600532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8264213
• LogD (pH = 7.4): -1.3253137
• Log P: 2.7092843
• 摩尔折射率: 132.3985 cm^3
• 极化性: 52.115093 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.85
• LOG S: -2.8
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7