8-[(3-chloropyridin-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 592210
• 分子式: C15H22ClN3
• 平均质量: 279.80828
• 单一同位素质量: 279.1502254
• SMILES: N1(Cc2c(Cl)cncc2)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)Cc1ccncc1Cl
• InChI: InChI=1S/C15H22ClN3/c1-18-7-3-15(12-18)4-8-19(9-5-15)11-13-2-6-17-10-14(13)16/h2,6,10H,3-5,7-9,11-12H2,1H3
• InChIKey: QCFLJPRMIBSAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloropyridin-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-[(3-chloropyridin-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 8-[(3-chloropyridin-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.257778
• LogD (pH = 7.4): -1.3796366
• Log P: 1.6928897
• 摩尔折射率: 80.1842 cm^3
• 极化性: 31.31974 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -1.88
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2