(2S,4R)-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 734310
• 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)NC(C)C)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC(C)C)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C26H44N4O2/c1-7-12-29-13-10-23(11-14-29)30-17-22(15-24(30)26(31)28-18(2)3)27-16-21-8-9-25(32-6)20(5)19(21)4/h8-9,18,22-24,27H,7,10-17H2,1-6H3,(H,28,31)/t22-,24+/m1/s1
• InChIKey: LHWYQKQOIRVPNQ-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-isopropyl-4-[(4-methoxy-2,3-dimethylbenzyl)amino]-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.551507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.380393
• LogD (pH = 7.4): -0.86411965
• Log P: 3.153805
• 摩尔折射率: 132.8772 cm^3
• 极化性: 52.022297 Å^3
• 极化表面积: 56.84 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: 5
• 质子供体: 2
• Log P: 3.78
• LOG S: -2.7
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5