9-(1,4-dithiepan-6-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 464907
• 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)CCN(C1CSCCSC1)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCN(CC2)C1CSCCSC1
• InChI: InChI=1S/C19H30N4OS2/c24-18-1-3-19(14-23(18)6-2-16-11-20-15-21-16)4-7-22(8-5-19)17-12-25-9-10-26-13-17/h11,15,17H,1-10,12-14H2,(H,20,21)
• InChIKey: XNLUTXVNOFEJAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1,4-dithiepan-6-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1,4-dithiepan-6-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(1,4-dithiepan-6-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1944814
• LogD (pH = 7.4): -1.0993961
• Log P: 0.95281005
• 摩尔折射率: 111.2542 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: 1.38
• LOG S: -3.25
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4