2-[2-(dimethylamino)ethyl]-8-[5-(methoxymethyl)thiophene-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 398231
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C20H31N3O3S/c1-21(2)11-12-22-14-20(9-7-18(22)24)8-4-10-23(15-20)19(25)17-6-5-16(27-17)13-26-3/h5-6H,4,7-15H2,1-3H3
• InChIKey: YGPSAJADPUAJHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[5-(methoxymethyl)thiophene-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[5-(methoxymethyl)thiophene-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-{[5-(methoxymethyl)-2-thienyl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6032456
• LogD (pH = 7.4): 0.15206814
• Log P: 1.2514311
• 摩尔折射率: 108.1981 cm^3
• 极化性: 41.45153 Å^3
• 极化表面积: 53.09 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: 0.97
• LOG S: -2.9
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6