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

• ChemBase编号: 859399
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(c1c(OC)cccc1)(N1CCN(C2CCCC2)CCC1)C(=O)O
• Canonical SMILES: COc1ccccc1C(N1CCCN(CC1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H28N2O3/c1-24-17-10-5-4-9-16(17)18(19(22)23)21-12-6-11-20(13-14-21)15-7-2-3-8-15/h4-5,9-10,15,18H,2-3,6-8,11-14H2,1H3,(H,22,23)
• InChIKey: GBWGXOQSXACKHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4895095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3305316
• LogD (pH = 7.4): -0.028675236
• Log P: -0.029107641
• 摩尔折射率: 94.2225 cm^3
• 极化性: 37.04467 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.34
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5