{3-[(3-chloropyridin-4-yl)methyl]-9-(3-methylbutyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 605441
• 分子式: C21H34ClN3O
• 平均质量: 379.96716
• 单一同位素质量: 379.2390404
• SMILES: N1(Cc2c(Cl)cncc2)CC(C2(CC1)CCN(CC2)CCC(C)C)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CCC(C)C)Cc1ccncc1Cl
• InChI: InChI=1S/C21H34ClN3O/c1-17(2)4-9-24-10-5-21(6-11-24)7-12-25(15-19(21)16-26)14-18-3-8-23-13-20(18)22/h3,8,13,17,19,26H,4-7,9-12,14-16H2,1-2H3
• InChIKey: FRMSXIQTGNGMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chloropyridin-4-yl)methyl]-9-(3-methylbutyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {3-[(3-chloropyridin-4-yl)methyl]-9-(3-methylbutyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [3-[(3-chloropyridin-4-yl)methyl]-9-(3-methylbutyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2780426
• LogD (pH = 7.4): -0.1958934
• Log P: 2.56232
• 摩尔折射率: 109.6629 cm^3
• 极化性: 42.989697 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.4
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6