2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid

• ChemBase编号: 615181
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(c2cc(O)ccc2)C(=O)O)CCN(C2CCCCC2)CCC1
• Canonical SMILES: OC(=O)C(c1cccc(c1)O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H28N2O3/c22-17-9-4-6-15(14-17)18(19(23)24)21-11-5-10-20(12-13-21)16-7-2-1-3-8-16/h4,6,9,14,16,18,22H,1-3,5,7-8,10-13H2,(H,23,24)
• InChIKey: GVXIMSKXNGCIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)acetic acid
• IUPAC传统名: (4-cyclohexyl-1,4-diazepan-1-yl)(3-hydroxyphenyl)acetic acid
• 别名: (4-cyclohexyl-1,4-diazepan-1-yl)(3-hydroxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3914801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.024970591
• LogD (pH = 7.4): 0.26509714
• Log P: 0.26072058
• 摩尔折射率: 94.3412 cm^3
• 极化性: 36.97272 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: 3.02
• LOG S: -5.69
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4