(2S,4R)-4-({[3-(benzyloxy)phenyl]methyl}amino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 690184
• 分子式: C30H44N4O3
• 平均质量: 508.69536
• 单一同位素质量: 508.34134129
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(OCc2ccccc2)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCC)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C30H44N4O3/c1-3-15-33-16-12-27(13-17-33)34-22-26(20-29(34)30(35)31-14-18-36-2)32-21-25-10-7-11-28(19-25)37-23-24-8-5-4-6-9-24/h4-11,19,26-27,29,32H,3,12-18,20-23H2,1-2H3,(H,31,35)/t26-,29+/m1/s1
• InChIKey: PCLHYHOXMKJBBV-UHSQPCAPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-({[3-(benzyloxy)phenyl]methyl}amino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-({[3-(benzyloxy)phenyl]methyl}amino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[3-(benzyloxy)benzyl]amino}-N-(2-methoxyethyl)-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.352839
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.456029
• LogD (pH = 7.4): -0.8269166
• Log P: 3.031077
• 摩尔折射率: 149.2835 cm^3
• 极化性: 58.77572 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.11
• LOG S: -3.4
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 10