N-(adamantan-1-ylmethyl)-N-methyl-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 498824
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: C12(CN(C(=O)CCc3nccnc3)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(N(CC12CC3CC(C2)CC(C1)C3)C)CCc1cnccn1
• InChI: InChI=1S/C19H27N3O/c1-22(18(23)3-2-17-12-20-4-5-21-17)13-19-9-14-6-15(10-19)8-16(7-14)11-19/h4-5,12,14-16H,2-3,6-11,13H2,1H3
• InChIKey: CVAONMCQZRZOKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-N-methyl-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-N-methyl-3-(pyrazin-2-yl)propanamide
• 别名: N-(1-adamantylmethyl)-N-methyl-3-pyrazin-2-ylpropanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.53
• 极化表面积: 46.09 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5604283
• LogD (pH = 7.4): 1.5604329
• Log P: 1.560433
• 摩尔折射率: 89.0291 cm^3
• 极化性: 35.17807 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5