N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(propan-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 636955
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N(C(=O)C1CCN(CC1)C(C)C)(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)C1CCN(CC1)C(C)C)Cc1ccccn1
• InChI: InChI=1S/C20H30N4O2/c1-15(2)23-11-8-16(9-12-23)20(26)24(13-17-5-3-4-10-21-17)14-18-6-7-19(25)22-18/h3-5,10,15-16,18H,6-9,11-14H2,1-2H3,(H,22,25)/t18-/m0/s1
• InChIKey: XIGGHXPGFMKAFP-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(propan-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-isopropyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.104169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7790031
• LogD (pH = 7.4): -1.3526336
• Log P: 0.573978
• 摩尔折射率: 101.0456 cm^3
• 极化性: 39.53754 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -1.79
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6