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

• ChemBase编号: 793650
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1CCC2(OC(=O)N(C2)CCN(CCOC)C)CC1
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cccc2n1ncc2)C
• InChI: InChI=1S/C21H29N5O4/c1-23(14-15-29-2)12-13-25-16-21(30-20(25)28)7-10-24(11-8-21)19(27)18-5-3-4-17-6-9-22-26(17)18/h3-6,9H,7-8,10-16H2,1-2H3
• InChIKey: JTWKVDRLDSFVAP-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]pyridine-7-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]pyridine-7-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]pyridin-7-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): -2.2398052
• LogD (pH = 7.4): -0.46785733
• Log P: 0.31808093
• 摩尔折射率: 123.0563 cm^3
• 极化性: 43.42412 Å^3
• 极化表面积: 79.62 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: -0.53
• LOG S: -3.09
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7