2-{4-[2-(adamantan-1-yl)acetyl]morpholin-3-yl}acetic acid

• ChemBase编号: 795310
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C(=O)CC23CC4CC(C2)CC(C3)C4)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H27NO4/c20-16(19-1-2-23-11-15(19)6-17(21)22)10-18-7-12-3-13(8-18)5-14(4-12)9-18/h12-15H,1-11H2,(H,21,22)
• InChIKey: GTQGJRPQJNZGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(adamantan-1-yl)acetyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[2-(adamantan-1-yl)acetyl]morpholin-3-yl}acetic acid
• 别名: [4-(1-adamantylacetyl)morpholin-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.221244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2104489
• LogD (pH = 7.4): -1.5098298
• Log P: 1.5090828
• 摩尔折射率: 84.0818 cm^3
• 极化性: 33.422916 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.8
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4