2-methyl-7-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 548160
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(N2CC3(CN(CC3)C)CCC2)ncc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)N1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C20H31N5O/c1-22-10-12-24(13-11-22)19(26)17-4-7-21-18(14-17)25-8-3-5-20(16-25)6-9-23(2)15-20/h4,7,14H,3,5-6,8-13,15-16H2,1-2H3
• InChIKey: GUQGXIGCQXOIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-7-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decane
• 别名: 2-methyl-7-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4199855
• LogD (pH = 7.4): -0.5750619
• Log P: 1.150969
• 摩尔折射率: 106.3467 cm^3
• 极化性: 40.050148 Å^3
• 极化表面积: 42.92 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: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.35
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 2