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

• ChemBase编号: 582466
• 分子式: C17H28N2OS2
• 平均质量: 340.54702
• 单一同位素质量: 340.16430553
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C2CSCCSC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1CSCCSC1)CC1CC1
• InChI: InChI=1S/C17H28N2OS2/c20-16-17(4-1-6-18(16)10-14-2-3-14)5-7-19(13-17)15-11-21-8-9-22-12-15/h14-15H,1-13H2
• InChIKey: MDBAMIGFSXJVDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.5873379
• LogD (pH = 7.4): -0.71102387
• Log P: 1.8762653
• 摩尔折射率: 96.9024 cm^3
• 极化性: 37.98364 Å^3
• 极化表面积: 23.55 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: 2.34
• LOG S: -3.68
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3