8-[(5-acetylthiophen-3-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 334981
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(sc1)C(=O)C)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2csc(c2)C(=O)C)CCC1=O
• InChI: InChI=1S/C19H28N2O3S/c1-15(22)17-10-16(12-25-17)11-20-7-3-5-19(13-20)6-4-18(23)21(14-19)8-9-24-2/h10,12H,3-9,11,13-14H2,1-2H3
• InChIKey: RXWAHPIRXFNQTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-acetylthiophen-3-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-acetylthiophen-3-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-acetyl-3-thienyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5213367
• LogD (pH = 7.4): 1.0750002
• Log P: 1.3786467
• 摩尔折射率: 99.945 cm^3
• 极化性: 38.657364 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6