3-methyl-7-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 641519
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(cc(n3nccc3)cc1)C)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C19H24N4O2/c1-15-11-17(23-10-4-8-20-23)6-5-16(15)12-22-9-3-7-19(14-22)13-21(2)18(24)25-19/h4-6,8,10-11H,3,7,9,12-14H2,1-2H3
• InChIKey: FPCFCTBZYHFZGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22647262
• LogD (pH = 7.4): 1.9765028
• Log P: 2.596521
• 摩尔折射率: 97.0493 cm^3
• 极化性: 37.707775 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.24
• LOG S: -2.59
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3