2-(1,4-dithiepan-6-yl)-8-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 624992
• 分子式: C14H26N2S2
• 平均质量: 286.49964
• 单一同位素质量: 286.15374084
• SMILES: N1(CC2(CC1)CCN(CC2)C)C1CSCCSC1
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C1CSCCSC1
• InChI: InChI=1S/C14H26N2S2/c1-15-5-2-14(3-6-15)4-7-16(12-14)13-10-17-8-9-18-11-13/h13H,2-12H2,1H3
• InChIKey: SLKLICMPNBKTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dithiepan-6-yl)-8-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-(1,4-dithiepan-6-yl)-8-methyl-2,8-diazaspiro[4.5]decane
• 别名: 2-(1,4-dithiepan-6-yl)-8-methyl-2,8-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): -5.376191
• LogD (pH = 7.4): -3.5717728
• Log P: 1.5356538
• 摩尔折射率: 85.2831 cm^3
• 极化性: 33.517704 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.81
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 1