2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(4-hydroxyphenyl)acetic acid

• ChemBase编号: 484086
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(C(=O)O)c2ccc(cc2)O)CCN(C2CCCC2)CCC1
• Canonical SMILES: Oc1ccc(cc1)C(N1CCCN(CC1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H26N2O3/c21-16-8-6-14(7-9-16)17(18(22)23)20-11-3-10-19(12-13-20)15-4-1-2-5-15/h6-9,15,17,21H,1-5,10-13H2,(H,22,23)
• InChIKey: OKEUKHKPKYAPQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(4-hydroxyphenyl)acetic acid
• IUPAC传统名: (4-cyclopentyl-1,4-diazepan-1-yl)(4-hydroxyphenyl)acetic acid
• 别名: (4-cyclopentyl-1,4-diazepan-1-yl)(4-hydroxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4478358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55625015
• LogD (pH = 7.4): -0.18073012
• Log P: -0.18917623
• 摩尔折射率: 89.7402 cm^3
• 极化性: 35.13187 Å^3
• 极化表面积: 64.01 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: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -5.1
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4