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

• ChemBase编号: 644143
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CCC2(OC(=O)N(C2)CCN(CCOC)C)CC1
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc2n1cccc2)C
• InChI: InChI=1S/C21H29N5O4/c1-23(13-14-29-2)11-12-25-16-21(30-20(25)28)6-9-24(10-7-21)19(27)17-15-22-18-5-3-4-8-26(17)18/h3-5,8,15H,6-7,9-14,16H2,1-2H3
• InChIKey: AIBJPVLZBZMJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{imidazo[1,2-a]pyridine-3-carbonyl}-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{imidazo[1,2-a]pyridine-3-carbonyl}-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-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): -3.0652273
• LogD (pH = 7.4): -1.2126443
• Log P: -0.42555264
• 摩尔折射率: 113.0148 cm^3
• 极化性: 42.781597 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: -0.17
• LOG S: -3.39
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7