9-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]-3-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 697976
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nc(N2CCC3(CC2)CCOCC3)cnc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cncc(n1)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C19H29N5O2/c1-22-8-10-24(11-9-22)18(25)16-14-20-15-17(21-16)23-6-2-19(3-7-23)4-12-26-13-5-19/h14-15H,2-13H2,1H3
• InChIKey: WRXSVXOSVIOJGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-{6-[(4-methylpiperazin-1-yl)carbonyl]pyrazin-2-yl}-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.77923745
• LogD (pH = 7.4): 0.31719017
• Log P: 0.3862807
• 摩尔折射率: 101.7512 cm^3
• 极化性: 38.34903 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.34
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2