methyl (2S,3S)-2-{[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}-3-methylpentanoate

• ChemBase编号: 320693
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: C(=O)(Nc1ccc(N2CCC(N[C@H](C(=O)OC)[C@H](CC)C)CC2)cc1)C1CCCC1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1)C
• InChI: InChI=1S/C24H37N3O3/c1-4-17(2)22(24(29)30-3)25-20-13-15-27(16-14-20)21-11-9-19(10-12-21)26-23(28)18-7-5-6-8-18/h9-12,17-18,20,22,25H,4-8,13-16H2,1-3H3,(H,26,28)/t17-,22-/m0/s1
• InChIKey: NXPKZTPCBXYXDB-JTSKRJEESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-{[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-{[1-(4-cyclopentaneamidophenyl)piperidin-4-yl]amino}-3-methylpentanoate
• 别名: methyl N-(1-{4-[(cyclopentylcarbonyl)amino]phenyl}-4-piperidinyl)-L-isoleucinate

理论计算性质

JChem

• 极化性: 46.64475 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.575063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6473966
• LogD (pH = 7.4): 4.011717
• Log P: 4.1563973
• 摩尔折射率: 121.0514 cm^3

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 4.25
• LOG S: -5.28