3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 504835
• 分子式: C21H33N5O4
• 平均质量: 419.51782
• 单一同位素质量: 419.25325456
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(CCOC)C)CC2)c2n(nc1)CCCC2
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnn2c1CCCC2)C
• InChI: InChI=1S/C21H33N5O4/c1-23(13-14-29-2)11-12-25-16-21(30-20(25)28)6-9-24(10-7-21)19(27)17-15-22-26-8-4-3-5-18(17)26/h15H,3-14,16H2,1-2H3
• InChIKey: ORDIDIILEQPNQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-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): -2.5687473
• LogD (pH = 7.4): -0.7968159
• Log P: -0.010877816
• 摩尔折射率: 124.7054 cm^3
• 极化性: 43.12628 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: -0.56
• LOG S: -3.09
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 7