N-{[1-(1-carbamoylethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}adamantane-1-carboxamide

• ChemBase编号: 458382
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C12(C(=O)NCC3=CCN(C(C(=O)N)C)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: NC(=O)C(N1CCC(=CC1)CNC(=O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C20H31N3O2/c1-13(18(21)24)23-4-2-14(3-5-23)12-22-19(25)20-9-15-6-16(10-20)8-17(7-15)11-20/h2,13,15-17H,3-12H2,1H3,(H2,21,24)(H,22,25)
• InChIKey: PNTQQQRNXSRKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-carbamoylethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}adamantane-1-carboxamide
• IUPAC传统名: N-{[1-(1-carbamoylethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}adamantane-1-carboxamide
• 别名: N-{[1-(2-amino-1-methyl-2-oxoethyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5574255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3981432
• LogD (pH = 7.4): 1.1195768
• Log P: 1.3520032
• 摩尔折射率: 98.396 cm^3
• 极化性: 38.353123 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 1.29
• LOG S: -2.82
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5