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

• ChemBase编号: 498595
• 分子式: C20H30N4O5
• 平均质量: 406.476
• 单一同位素质量: 406.22162008
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCC2(OC(=O)N(C2)CCN(CCOC)C)CC1
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cccn(c1=O)C)C
• InChI: InChI=1S/C20H30N4O5/c1-21(13-14-28-3)11-12-24-15-20(29-19(24)27)6-9-23(10-7-20)18(26)16-5-4-8-22(2)17(16)25/h4-5,8H,6-7,9-15H2,1-3H3
• InChIKey: BSRJOGJCRUCPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(1-methyl-2-oxopyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(1-methyl-2-oxo-1,2-dihydropyridin-3-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): -3.492737
• LogD (pH = 7.4): -1.7208426
• Log P: -0.93490505
• 摩尔折射率: 108.961 cm^3
• 极化性: 41.50548 Å^3
• 极化表面积: 82.63 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: -1.55
• LOG S: -2.15
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 7