2-[2-(dimethylamino)ethyl]-8-[3-(thiophen-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 328638
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1cscc1)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)CCc2cscc2)CCC1=O)C
• InChI: InChI=1S/C20H31N3O2S/c1-21(2)11-12-23-16-20(9-6-19(23)25)8-3-10-22(15-20)18(24)5-4-17-7-13-26-14-17/h7,13-14H,3-6,8-12,15-16H2,1-2H3
• InChIKey: CUDUKPFWDWUSNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[3-(thiophen-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[3-(thiophen-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[3-(3-thienyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3191675
• LogD (pH = 7.4): 0.43614662
• Log P: 1.5355096
• 摩尔折射率: 105.7152 cm^3
• 极化性: 40.935047 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.75
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6