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

• ChemBase编号: 562493
• 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(CCSc1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1CC2(CC1=O)CCN(CC2)C)CCSc1ccccc1
• InChI: InChI=1S/C20H29N3O2S/c1-21-10-8-20(9-11-21)14-18(24)23(16-20)15-19(25)22(2)12-13-26-17-6-4-3-5-7-17/h3-7H,8-16H2,1-2H3
• InChIKey: CAPNGILALUCTCO-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-[2-(phenylsulfanyl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-[2-(phenylsulfanyl)ethyl]acetamide
• 别名: N-methyl-2-(8-methyl-3-oxo-2,8-diazaspiro[4.5]dec-2-yl)-N-[2-(phenylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.503975
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2315822
• LogD (pH = 7.4): -0.5964384
• Log P: 0.91878957
• 摩尔折射率: 107.3005 cm^3
• 极化性: 41.639904 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.61
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6