7-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 744969
• 分子式: C18H34N2S2
• 平均质量: 342.60596
• 单一同位素质量: 342.2163411
• SMILES: N1(CC2(CN(CC(C)(C)C)CCC2)CC1)C1CSCCSC1
• Canonical SMILES: CC(CN1CCCC2(C1)CCN(C2)C1CSCCSC1)(C)C
• InChI: InChI=1S/C18H34N2S2/c1-17(2,3)13-19-7-4-5-18(14-19)6-8-20(15-18)16-11-21-9-10-22-12-16/h16H,4-15H2,1-3H3
• InChIKey: VBDQHFBJVNXPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,2-dimethylpropyl)-2-(1,4-dithiepan-6-yl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.6538064
• LogD (pH = 7.4): -0.2549545
• Log P: 3.3138654
• 摩尔折射率: 103.2714 cm^3
• 极化性: 40.898224 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.46
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3