9-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 578789
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C17H27N3O2/c1-19-16(13-4-5-13)14(11-18-19)12-20-8-6-17(7-9-20)15(21)3-2-10-22-17/h11,13,15,21H,2-10,12H2,1H3
• InChIKey: ZZKSOGOCFVJMTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.079201
• LogD (pH = 7.4): -0.30672404
• Log P: 0.6262506
• 摩尔折射率: 97.7158 cm^3
• 极化性: 33.410522 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.49
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3