{3-[2-(methylsulfanyl)pyridine-3-carbonyl]-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 782116
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: C(=O)(N1CC(C2(CC1)CCN(CC2)CCC)CO)c1c(nccc1)SC
• Canonical SMILES: CCCN1CCC2(CC1)CCN(CC2CO)C(=O)c1cccnc1SC
• InChI: InChI=1S/C20H31N3O2S/c1-3-10-22-11-6-20(7-12-22)8-13-23(14-16(20)15-24)19(25)17-5-4-9-21-18(17)26-2/h4-5,9,16,24H,3,6-8,10-15H2,1-2H3
• InChIKey: OIDSIBJZGJIRRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-(methylsulfanyl)pyridine-3-carbonyl]-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {3-[2-(methylsulfanyl)pyridine-3-carbonyl]-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: (3-{[2-(methylthio)pyridin-3-yl]carbonyl}-9-propyl-3,9-diazaspiro[5.5]undec-1-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.412892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5897597
• LogD (pH = 7.4): -0.33753985
• Log P: 1.8059578
• 摩尔折射率: 109.11 cm^3
• 极化性: 41.797714 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.08
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5