9-(5-ethylthiophene-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 394761
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)sc(cc1)CC
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C21H30N2O3S/c1-2-17-5-6-18(27-17)20(25)22-11-9-21(10-12-22)8-7-19(24)23(15-21)14-16-4-3-13-26-16/h5-6,16H,2-4,7-15H2,1H3
• InChIKey: UIISBDARZKUNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethylthiophene-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethylthiophene-2-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethyl-2-thienyl)carbonyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-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): 2.577681
• LogD (pH = 7.4): 2.5776815
• Log P: 2.5776815
• 摩尔折射率: 106.8168 cm^3
• 极化性: 40.96075 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4