2-(adamantan-1-yl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 528382
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C(=O)CC23CC4CC(C3)CC(C2)C4)C(CN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1CN1CCOCC1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H34N2O2/c24-20(14-21-11-16-8-17(12-21)10-18(9-16)13-21)23-3-1-2-19(23)15-22-4-6-25-7-5-22/h16-19H,1-15H2
• InChIKey: MKINZIJVTZNKHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(adamantan-1-yl)-1-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: 4-{[1-(1-adamantylacetyl)pyrrolidin-2-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9047313
• LogD (pH = 7.4): 2.122237
• Log P: 2.2185287
• 摩尔折射率: 98.8579 cm^3
• 极化性: 39.189285 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4