8-(1,4-dithiepan-6-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 588486
• 分子式: C19H30N4OS2
• 平均质量: 394.5977
• 单一同位素质量: 394.1861036
• SMILES: N1(C(=O)CCC2(C1)CN(C1CSCCSC1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C1CSCCSC1
• InChI: InChI=1S/C19H30N4OS2/c24-18-2-5-19(14-23(18)7-3-16-10-20-15-21-16)4-1-6-22(13-19)17-11-25-8-9-26-12-17/h10,15,17H,1-9,11-14H2,(H,20,21)
• InChIKey: UXXWMYHBZXGWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,4-dithiepan-6-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1,4-dithiepan-6-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(1,4-dithiepan-6-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.000166
• LogD (pH = 7.4): -0.8245891
• Log P: 1.1087176
• 摩尔折射率: 111.1002 cm^3
• 极化性: 43.280777 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4