3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(1-methyl-1H-pyrazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 794643
• 分子式: C21H34N6O3
• 平均质量: 418.53306
• 单一同位素质量: 418.26923898
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCCN3CC(CC3)N(C)C)CC2)n(ncc1)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccnn1C)C
• InChI: InChI=1S/C21H34N6O3/c1-23(2)17-6-12-25(15-17)10-4-11-27-16-21(30-20(27)29)7-13-26(14-8-21)19(28)18-5-9-22-24(18)3/h5,9,17H,4,6-8,10-16H2,1-3H3
• InChIKey: DYCUERKFQSMUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(1-methyl-1H-pyrazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-(2-methylpyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-8-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-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): -4.3146887
• LogD (pH = 7.4): -2.9092062
• Log P: -0.71021456
• 摩尔折射率: 126.4474 cm^3
• 极化性: 44.010517 Å^3
• 极化表面积: 74.15 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: 6
• 质子供体: 0
• Log P: -1.29
• LOG S: -2.46
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 6