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

• ChemBase编号: 758989
• 分子式: C18H32N2S2
• 平均质量: 340.59008
• 单一同位素质量: 340.20069103
• SMILES: N1(CC2(CN(CC3CCC3)CCC2)CC1)C1CSCCSC1
• Canonical SMILES: C1CSCC(CS1)N1CCC2(C1)CCCN(C2)CC1CCC1
• InChI: InChI=1S/C18H32N2S2/c1-3-16(4-1)11-19-7-2-5-18(14-19)6-8-20(15-18)17-12-21-9-10-22-13-17/h16-17H,1-15H2
• InChIKey: CWJVXZCTEVAOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(1,4-dithiepan-6-yl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(1,4-dithiepan-6-yl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclobutylmethyl)-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): -3.1225183
• LogD (pH = 7.4): -0.8118418
• Log P: 2.9167073
• 摩尔折射率: 101.6721 cm^3
• 极化性: 40.162235 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: 3.33
• LOG S: -2.71
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3