2-(3,5-dimethyl-4-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 510184
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(c(n(nc1C)CCO)C)CN1CC2(CCC1)CCOCC2
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCCC2(C1)CCOCC2)C
• InChI: InChI=1S/C17H29N3O2/c1-14-16(15(2)20(18-14)8-9-21)12-19-7-3-4-17(13-19)5-10-22-11-6-17/h21H,3-13H2,1-2H3
• InChIKey: MYNCLMXPARQNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-4-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3,5-dimethyl-4-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}pyrazol-1-yl)ethanol
• 别名: 2-[3,5-dimethyl-4-(9-oxa-2-azaspiro[5.5]undec-2-ylmethyl)-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.400229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5055678
• LogD (pH = 7.4): -0.9751759
• Log P: 0.7541556
• 摩尔折射率: 100.0986 cm^3
• 极化性: 34.057056 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.22
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4