1-methyl-4-[2-(phenylsulfanyl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 602705
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: C12(N(CCN(C1)CCSc1ccccc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCSc1ccccc1)CCN2C
• InChI: InChI=1S/C18H27N3OS/c1-20-11-12-21(13-14-23-16-5-3-2-4-6-16)15-18(20)8-7-17(22)19-10-9-18/h2-6H,7-15H2,1H3,(H,19,22)
• InChIKey: IMKGPHZKLGTFHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(phenylsulfanyl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(phenylsulfanyl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[2-(phenylthio)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.616806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6653386
• LogD (pH = 7.4): -0.035424016
• Log P: 1.499903
• 摩尔折射率: 97.8034 cm^3
• 极化性: 38.282295 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.18
• LOG S: -2.64
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4