8-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 737014
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCC3(OC(=O)OC3)CC2)ccc1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H23N3O3/c1-14-10-15(2)22(20-14)17-5-3-4-16(11-17)12-21-8-6-19(7-9-21)13-24-18(23)25-19/h3-5,10-11H,6-9,12-13H2,1-2H3
• InChIKey: PDLTWZFKVJDRBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38810334
• LogD (pH = 7.4): 1.3695079
• Log P: 2.4621124
• 摩尔折射率: 95.1236 cm^3
• 极化性: 37.183952 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.65
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3