2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxypyridin-3-yl)acetic acid

• ChemBase编号: 534924
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(C(=O)O)c2cnc(cc2)OC)CCN(C2CCCCC2)CCC1
• Canonical SMILES: COc1ccc(cn1)C(N1CCCN(CC1)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H29N3O3/c1-25-17-9-8-15(14-20-17)18(19(23)24)22-11-5-10-21(12-13-22)16-6-3-2-4-7-16/h8-9,14,16,18H,2-7,10-13H2,1H3,(H,23,24)
• InChIKey: BGPBPBPQVLLUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(6-methoxypyridin-3-yl)acetic acid
• IUPAC传统名: (4-cyclohexyl-1,4-diazepan-1-yl)(6-methoxypyridin-3-yl)acetic acid
• 别名: (4-cyclohexyl-1,4-diazepan-1-yl)(6-methoxypyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.313517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.38238466
• LogD (pH = 7.4): -0.20456822
• Log P: -0.20590575
• 摩尔折射率: 96.9801 cm^3
• 极化性: 37.996185 Å^3
• 极化表面积: 65.9 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: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -6.25
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5