2-methyl-6-[(3-phenylcyclobutyl)amino]heptan-2-ol

• ChemBase编号: 580870
• 分子式: C18H29NO
• 平均质量: 275.42896
• 单一同位素质量: 275.22491455
• SMILES: C1(CC(C1)NC(CCCC(O)(C)C)C)c1ccccc1
• Canonical SMILES: CC(NC1CC(C1)c1ccccc1)CCCC(O)(C)C
• InChI: InChI=1S/C18H29NO/c1-14(8-7-11-18(2,3)20)19-17-12-16(13-17)15-9-5-4-6-10-15/h4-6,9-10,14,16-17,19-20H,7-8,11-13H2,1-3H3
• InChIKey: FKQHUIPXVRUEGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(3-phenylcyclobutyl)amino]heptan-2-ol
• IUPAC传统名: 2-methyl-6-[(3-phenylcyclobutyl)amino]heptan-2-ol
• 别名: 2-methyl-6-[(3-phenylcyclobutyl)amino]-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.3517576
• LogD (pH = 7.4): 0.8014111
• Log P: 3.5835936
• 摩尔折射率: 85.0283 cm^3
• 极化性: 33.80882 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.95
• LOG S: -2.72
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7