2-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-2-azaspiro[4.4]nonan-3-one

• ChemBase编号: 478877
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C22H30N2O2S/c1-17-6-2-3-7-19(17)27-18-8-12-23(13-9-18)21(26)15-24-16-22(14-20(24)25)10-4-5-11-22/h2-3,6-7,18H,4-5,8-16H2,1H3
• InChIKey: JBLHIJREIJTEBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-2-azaspiro[4.4]nonan-3-one
• IUPAC传统名: 2-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-2-azaspiro[4.4]nonan-3-one
• 别名: 2-(2-{4-[(2-methylphenyl)thio]piperidin-1-yl}-2-oxoethyl)-2-azaspiro[4.4]nonan-3-one

理论计算性质

JChem

• Acid pKa: 19.47766
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6748097
• LogD (pH = 7.4): 2.6748097
• Log P: 2.6748097
• 摩尔折射率: 110.5438 cm^3
• 极化性: 42.990677 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.43
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4