8-(1,4-dithiepan-6-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 448919
• 分子式: C20H30N2S2
• 平均质量: 362.5956
• 单一同位素质量: 362.18504097
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C1CSCCSC1)CC2
• Canonical SMILES: CN1CC(CC21CCN(CC2)C1CSCCSC1)c1ccccc1
• InChI: InChI=1S/C20H30N2S2/c1-21-14-18(17-5-3-2-4-6-17)13-20(21)7-9-22(10-8-20)19-15-23-11-12-24-16-19/h2-6,18-19H,7-16H2,1H3
• InChIKey: YXZYZNNRRZPCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,4-dithiepan-6-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(1,4-dithiepan-6-yl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-(1,4-dithiepan-6-yl)-1-methyl-3-phenyl-1,8-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): -1.7507981
• LogD (pH = 7.4): 0.12040153
• Log P: 2.998928
• 摩尔折射率: 109.7958 cm^3
• 极化性: 43.06147 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.05
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2