N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 682516
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CN1CC2(CC1=O)CCN(CC2)C)C
• InChI: InChI=1S/C20H29N3O2S/c1-21-9-7-20(8-10-21)12-18(24)23(15-20)14-19(25)22(2)13-16-5-4-6-17(11-16)26-3/h4-6,11H,7-10,12-15H2,1-3H3
• InChIKey: BUELORJMAZDLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(8-methyl-3-oxo-2,8-diazaspiro[4.5]dec-2-yl)-N-[3-(methylthio)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.465055
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0491445
• LogD (pH = 7.4): -0.41400075
• Log P: 1.1012273
• 摩尔折射率: 107.6209 cm^3
• 极化性: 41.63448 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.5
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5