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

• ChemBase编号: 820749
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(OCc2ccccc2)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C28H40N4O2/c1-3-14-31-15-12-25(13-16-31)32-20-24(18-27(32)28(33)29-2)30-19-23-10-7-11-26(17-23)34-21-22-8-5-4-6-9-22/h4-11,17,24-25,27,30H,3,12-16,18-21H2,1-2H3,(H,29,33)/t24-,27+/m1/s1
• InChIKey: HQSDNLQOXSEOMF-SQHAQQRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.575883
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.410198
• LogD (pH = 7.4): -0.7799911
• Log P: 3.0780525
• 摩尔折射率: 138.24 cm^3
• 极化性: 54.412468 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.81
• LOG S: -3.05
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8