2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid

• ChemBase编号: 590150
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c1(C(N2CCN(C3CCCC3)CCC2)C(=O)O)cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(N1CCCN(CC1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C20H30N2O4/c1-25-17-9-8-15(14-18(17)26-2)19(20(23)24)22-11-5-10-21(12-13-22)16-6-3-4-7-16/h8-9,14,16,19H,3-7,10-13H2,1-2H3,(H,23,24)
• InChIKey: QMPHYYOLXFQADO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3231189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4221403
• LogD (pH = 7.4): -0.1849539
• Log P: -0.18630269
• 摩尔折射率: 100.6857 cm^3
• 极化性: 39.56875 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.41
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6