9-(1,4-dithiepan-6-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 542578
• 分子式: C21H30N2OS2
• 平均质量: 390.6057
• 单一同位素质量: 390.17995559
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C1CSCCSC1)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)C1CSCCSC1
• InChI: InChI=1S/C21H30N2OS2/c1-22-16-21(13-19(20(22)24)17-5-3-2-4-6-17)7-9-23(10-8-21)18-14-25-11-12-26-15-18/h2-6,18-19H,7-16H2,1H3
• InChIKey: UQXJRUZHGMGVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1,4-dithiepan-6-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1,4-dithiepan-6-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(1,4-dithiepan-6-yl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.64015496
• LogD (pH = 7.4): 0.7477767
• Log P: 2.7051127
• 摩尔折射率: 114.1791 cm^3
• 极化性: 44.630535 Å^3
• 极化表面积: 23.55 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: 3.19
• LOG S: -4.77
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2