8-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 684471
• 分子式: C19H31N5O4
• 平均质量: 393.48054
• 单一同位素质量: 393.2376045
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(CCOC)C)CC2)c(nn(c1)C)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cn(nc1C)C)C
• InChI: InChI=1S/C19H31N5O4/c1-15-16(13-22(3)20-15)17(25)23-7-5-19(6-8-23)14-24(18(26)28-19)10-9-21(2)11-12-27-4/h13H,5-12,14H2,1-4H3
• InChIKey: OWLUZVMQAQKLEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1,3-dimethylpyrazole-4-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.130603
• LogD (pH = 7.4): -1.3585665
• Log P: -0.5726271
• 摩尔折射率: 116.7538 cm^3
• 极化性: 40.178017 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.16
• LOG S: -2.39
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 7