2-[4-(methylsulfanyl)phenyl]-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 344975
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(C(=O)O)c2ccc(SC)cc2)CCN(Cc2cnccc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(N1CCCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C20H25N3O2S/c1-26-18-7-5-17(6-8-18)19(20(24)25)23-11-3-10-22(12-13-23)15-16-4-2-9-21-14-16/h2,4-9,14,19H,3,10-13,15H2,1H3,(H,24,25)
• InChIKey: HYAOEGJFDNUCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: [4-(methylsulfanyl)phenyl][4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• 别名: [4-(methylthio)phenyl][4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1876415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15360656
• LogD (pH = 7.4): -0.090886444
• Log P: -0.08783565
• 摩尔折射率: 106.5607 cm^3
• 极化性: 41.46736 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.53
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6