2-(1,4-dithiepan-6-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 485796
• 分子式: C18H30N2O2S2
• 平均质量: 370.573
• 单一同位素质量: 370.17487021
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C2CSCCSC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1CSCCSC1)C1CCOCC1
• InChI: InChI=1S/C18H30N2O2S2/c21-17-18(4-1-6-20(17)15-2-8-22-9-3-15)5-7-19(14-18)16-12-23-10-11-24-13-16/h15-16H,1-14H2
• InChIKey: VIVSEQNBAAAPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dithiepan-6-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1,4-dithiepan-6-yl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1,4-dithiepan-6-yl)-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.401369
• LogD (pH = 7.4): -1.4771357
• Log P: 1.0568742
• 摩尔折射率: 103.4359 cm^3
• 极化性: 40.521763 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2