(2S)-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 347493
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H37N3O2/c1-19-6-2-3-7-21(19)14-17-27-15-12-20(13-16-27)18-28(22-8-4-5-9-22)25(30)23-10-11-24(29)26-23/h2-3,6-7,20,22-23H,4-5,8-18H2,1H3,(H,26,29)/t23-/m0/s1
• InChIKey: VRQPAZPRFRGYNC-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-5-oxopyrrolidine-2-carboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-5-oxo-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.757863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2002282
• LogD (pH = 7.4): 1.2387233
• Log P: 3.1194043
• 摩尔折射率: 120.7945 cm^3
• 极化性: 46.922672 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -2.79
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7