N-(adamantan-1-yl)-N'-ethyl-N'-(pyridin-4-ylmethyl)propanediamide

• ChemBase编号: 667755
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(CC(=O)NC12CC3CC(C1)CC(C2)C3)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CC(=O)NC12CC3CC(C2)CC(C1)C3)Cc1ccncc1
• InChI: InChI=1S/C21H29N3O2/c1-2-24(14-15-3-5-22-6-4-15)20(26)10-19(25)23-21-11-16-7-17(12-21)9-18(8-16)13-21/h3-6,16-18H,2,7-14H2,1H3,(H,23,25)
• InChIKey: DXONEFWPLQKJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-N'-ethyl-N'-(pyridin-4-ylmethyl)propanediamide
• IUPAC传统名: N-(adamantan-1-yl)-N'-ethyl-N'-(pyridin-4-ylmethyl)propanediamide
• 别名: N'-1-adamantyl-N-ethyl-N-(pyridin-4-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.630182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5714369
• LogD (pH = 7.4): 1.6794186
• Log P: 1.6810408
• 摩尔折射率: 100.1434 cm^3
• 极化性: 39.122414 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.35
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6