2-ethyl-9-[5-(methoxymethyl)thiophene-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 465788
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC
• InChI: InChI=1S/C18H26N2O3S/c1-3-19-13-18(7-6-16(19)21)8-10-20(11-9-18)17(22)15-5-4-14(24-15)12-23-2/h4-5H,3,6-13H2,1-2H3
• InChIKey: UKSSSCLFFHHKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[5-(methoxymethyl)thiophene-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[5-(methoxymethyl)thiophene-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-{[5-(methoxymethyl)-2-thienyl]carbonyl}-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): 1.4336869
• LogD (pH = 7.4): 1.4336871
• Log P: 1.4336871
• 摩尔折射率: 95.0816 cm^3
• 极化性: 36.253384 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: 1.22
• LOG S: -2.8
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4