2-ethyl-1-{9-[(3-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}butan-1-one

• ChemBase编号: 504927
• 分子式: C21H34N2OS
• 平均质量: 362.57246
• 单一同位素质量: 362.23918472
• SMILES: N1(C(=O)C(CC)CC)CCC2(CC1)CCN(Cc1c(ccs1)C)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCN(CC2)Cc1sccc1C)CC
• InChI: InChI=1S/C21H34N2OS/c1-4-18(5-2)20(24)23-13-9-21(10-14-23)7-11-22(12-8-21)16-19-17(3)6-15-25-19/h6,15,18H,4-5,7-14,16H2,1-3H3
• InChIKey: KMKUSGNERJCTPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{9-[(3-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}butan-1-one
• IUPAC传统名: 2-ethyl-1-{9-[(3-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}butan-1-one
• 别名: 3-(2-ethylbutanoyl)-9-[(3-methyl-2-thienyl)methyl]-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.94787705
• LogD (pH = 7.4): 2.0397406
• Log P: 4.3810353
• 摩尔折射率: 106.897 cm^3
• 极化性: 41.47761 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.48
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5