(2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 626951
• 分子式: C28H47N5O2
• 平均质量: 485.70508
• 单一同位素质量: 485.37297577
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NC1CCN(Cc2ccccc2)CC1)C1CCN(CC1)CCC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CCC)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H47N5O2/c1-3-14-31-17-11-26(12-18-31)33-22-25(20-27(33)28(34)29-13-19-35-2)30-24-9-15-32(16-10-24)21-23-7-5-4-6-8-23/h4-8,24-27,30H,3,9-22H2,1-2H3,(H,29,34)/t25-,27-/m0/s1
• InChIKey: DXZTXYCRLMZZOK-BDYUSTAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591195
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.9131107
• LogD (pH = 7.4): -3.2884176
• Log P: 1.4910811
• 摩尔折射率: 143.6588 cm^3
• 极化性: 56.675045 Å^3
• 极化表面积: 60.08 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: 6
• 质子供体: 2
• Log P: 2.34
• LOG S: -1.36
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 8