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

• ChemBase编号: 780568
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(nn(cc1)C)C(=O)N1CCC2(OC(=O)N(C2)CCN(CC(C)C)C)CC1
• Canonical SMILES: CC(CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccn(n1)C)C)C
• InChI: InChI=1S/C19H31N5O3/c1-15(2)13-21(3)11-12-24-14-19(27-18(24)26)6-9-23(10-7-19)17(25)16-5-8-22(4)20-16/h5,8,15H,6-7,9-14H2,1-4H3
• InChIKey: OEABRFRSYNDPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[methyl(2-methylpropyl)amino]ethyl}-8-(1-methyl-1H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[methyl(2-methylpropyl)amino]ethyl}-8-(1-methylpyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[isobutyl(methyl)amino]ethyl}-8-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[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): -2.3315823
• LogD (pH = 7.4): -0.8667747
• Log P: 0.9731317
• 摩尔折射率: 114.491 cm^3
• 极化性: 39.53338 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.25
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6