3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 733636
• 分子式: C20H28N6O4
• 平均质量: 416.47412
• 单一同位素质量: 416.21720341
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC2(OC(=O)N(C2)CCN(CCOC)C)CC1
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnn2c1nccc2)C
• InChI: InChI=1S/C20H28N6O4/c1-23(12-13-29-2)10-11-25-15-20(30-19(25)28)4-8-24(9-5-20)18(27)16-14-22-26-7-3-6-21-17(16)26/h3,6-7,14H,4-5,8-13,15H2,1-2H3
• InChIKey: QCQZRQGYHRGMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0099657
• LogD (pH = 7.4): -1.2380682
• Log P: -0.45213056
• 摩尔折射率: 120.9745 cm^3
• 极化性: 41.92066 Å^3
• 极化表面积: 92.51 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: 7
• 质子供体: 0
• Log P: -2.66
• LOG S: -1.27
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7