2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 446518
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C19H26N2O2S/c1-20-10-5-8-19(18(20)23)9-11-21(13-19)17(22)16-12-14-6-3-2-4-7-15(14)24-16/h12H,2-11,13H2,1H3
• InChIKey: MINJOVMUUCJSFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-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): 3.1652906
• LogD (pH = 7.4): 3.1652908
• Log P: 3.1652908
• 摩尔折射率: 96.4539 cm^3
• 极化性: 36.49101 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.04
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1