3-[(6-chloropyridin-3-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 468356
• 分子式: C17H26ClN3
• 平均质量: 307.86144
• 单一同位素质量: 307.18152553
• SMILES: N1(Cc2cnc(Cl)cc2)CCC2(CCN(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C17H26ClN3/c1-20-9-2-5-17(6-10-20)7-11-21(12-8-17)14-15-3-4-16(18)19-13-15/h3-4,13H,2,5-12,14H2,1H3
• InChIKey: QGEIEKUGMFKTTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-chloropyridin-3-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 3-[(6-chloropyridin-3-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecane
• 别名: 3-[(6-chloropyridin-3-yl)methyl]-9-methyl-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.6291232
• LogD (pH = 7.4): -1.0637822
• Log P: 2.6462967
• 摩尔折射率: 90.6015 cm^3
• 极化性: 35.04991 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: 2.51
• LOG S: -2.58
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2