(1R,2S)-N-butyl-2-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)cyclohexane-1-carboxamide

• ChemBase编号: 608130
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)NCCCC)CCCC2)Cc2c(CC1)nccc2
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C20H29N3O2/c1-2-3-11-22-19(24)16-8-4-5-9-17(16)20(25)23-13-10-18-15(14-23)7-6-12-21-18/h6-7,12,16-17H,2-5,8-11,13-14H2,1H3,(H,22,24)/t16-,17+/m1/s1
• InChIKey: UKVMGCVLSDPKLB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-butyl-2-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-butyl-2-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-butyl-2-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.600577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0476243
• LogD (pH = 7.4): 2.07016
• Log P: 2.0704556
• 摩尔折射率: 97.4814 cm^3
• 极化性: 38.006683 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.0
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5