{9-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 513814
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c([nH]nc1C)C)CN1CCC2(C(CN(CC2)C2CCOCC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1c(C)[nH]nc1C)C1CCOCC1
• InChI: InChI=1S/C21H36N4O2/c1-16-20(17(2)23-22-16)14-24-8-5-21(6-9-24)7-10-25(13-18(21)15-26)19-3-11-27-12-4-19/h18-19,26H,3-15H2,1-2H3,(H,22,23)
• InChIKey: VRRPSWIARJBELQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(tetrahydro-2H-pyran-4-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.891949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.9611244
• LogD (pH = 7.4): -3.3961186
• Log P: 0.16133115
• 摩尔折射率: 110.4969 cm^3
• 极化性: 42.300545 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.0
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 4