2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid

• ChemBase编号: 585468
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: c1(C(N2CCN(C3CCCC3)CCC2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCCN(CC1)C1CCCC1)C(=O)O)F
• InChI: InChI=1S/C19H27FN2O3/c1-25-17-8-7-14(20)13-16(17)18(19(23)24)22-10-4-9-21(11-12-22)15-5-2-3-6-15/h7-8,13,15,18H,2-6,9-12H2,1H3,(H,23,24)
• InChIKey: ZYURAJWUDHATLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid
• IUPAC传统名: (4-cyclopentyl-1,4-diazepan-1-yl)(5-fluoro-2-methoxyphenyl)acetic acid
• 别名: (4-cyclopentyl-1,4-diazepan-1-yl)(5-fluoro-2-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3674179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.012373838
• LogD (pH = 7.4): 0.11750091
• Log P: 0.11652702
• 摩尔折射率: 94.4389 cm^3
• 极化性: 36.723495 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: 3.23
• LOG S: -6.58
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5