1-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-6-azaspiro[2.5]octane

• ChemBase编号: 363448
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: C1(C2(C1)CCN(C(=O)c1c(nccc1)SC)CC2)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)c1cccnc1SC
• InChI: InChI=1S/C27H34N4O3S/c1-34-23-8-4-3-6-20(23)19-29-14-16-31(17-15-29)26(33)22-18-27(22)9-12-30(13-10-27)25(32)21-7-5-11-28-24(21)35-2/h3-8,11,22H,9-10,12-19H2,1-2H3
• InChIKey: CQZWVSUNPISSSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 1-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-6-azaspiro[2.5]octane
• 别名: 1-{[4-(2-methoxybenzyl)-1-piperazinyl]carbonyl}-6-{[2-(methylthio)-3-pyridinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5266991
• LogD (pH = 7.4): 2.4802759
• Log P: 2.5270224
• 摩尔折射率: 140.1902 cm^3
• 极化性: 53.77043 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.64
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4