3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(1-methyl-1H-pyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 438158
• 分子式: C20H32N6O3
• 平均质量: 404.50648
• 单一同位素质量: 404.25358891
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN3CC(CC3)N(C)C)CC2)cn(nc1)C
• Canonical SMILES: CN(C1CCN(C1)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C20H32N6O3/c1-22(2)17-4-7-24(14-17)10-11-26-15-20(29-19(26)28)5-8-25(9-6-20)18(27)16-12-21-23(3)13-16/h12-13,17H,4-11,14-15H2,1-3H3
• InChIKey: VUTHHDBJTMNNOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(1-methyl-1H-pyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-[(1-methyl-1H-pyrazol-4-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): -4.1401167
• LogD (pH = 7.4): -2.7782254
• Log P: -0.6901754
• 摩尔折射率: 121.7045 cm^3
• 极化性: 42.174664 Å^3
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.89
• LOG S: -2.7
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 5