methyl (2S)-1-[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]pyrrolidine-2-carboxylate

• ChemBase编号: 362899
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: N1([C@H](C(=O)OC)CCC1)C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C24H36N4O4/c1-31-24(30)22-3-2-11-28(22)21-8-12-27(13-9-21)20-6-4-19(5-7-20)23(29)25-10-14-26-15-17-32-18-16-26/h4-7,21-22H,2-3,8-18H2,1H3,(H,25,29)/t22-/m0/s1
• InChIKey: PQVYQIZEQJZQHQ-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]pyrrolidine-2-carboxylate
• 别名: methyl 1-{1-[4-({[2-(4-morpholinyl)ethyl]amino}carbonyl)phenyl]-4-piperidinyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.68993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6823025
• LogD (pH = 7.4): 0.70263344
• Log P: 1.2241874
• 摩尔折射率: 125.1464 cm^3
• 极化性: 47.943172 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.99
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7