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

• ChemBase编号: 854938
• 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)NCc1ccc(OCc2ccccc2)cc1)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCC)NCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C30H44N4O3/c1-3-16-33-17-13-27(14-18-33)34-22-26(20-29(34)30(35)31-15-19-36-2)32-21-24-9-11-28(12-10-24)37-23-25-7-5-4-6-8-25/h4-12,26-27,29,32H,3,13-23H2,1-2H3,(H,31,35)/t26-,29+/m1/s1
• InChIKey: IDAAXUKZHLRTNB-UHSQPCAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.479526
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.474997
• LogD (pH = 7.4): -0.8893329
• Log P: 3.031077
• 摩尔折射率: 149.2835 cm^3
• 极化性: 58.775684 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