8-(4,6-dimethylpyrimidin-2-yl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 788448
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(N2CCC3(OC(=O)N(C3)CCN(CCOC)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C19H31N5O3/c1-15-13-16(2)21-17(20-15)23-7-5-19(6-8-23)14-24(18(25)27-19)10-9-22(3)11-12-26-4/h13H,5-12,14H2,1-4H3
• InChIKey: OOFDLBPIAJHZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4,6-dimethylpyrimidin-2-yl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4,6-dimethylpyrimidin-2-yl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(4,6-dimethylpyrimidin-2-yl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9787922
• LogD (pH = 7.4): -0.09142352
• Log P: 0.6962101
• 摩尔折射率: 104.609 cm^3
• 极化性: 39.840195 Å^3
• 极化表面积: 71.03 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: 1.56
• LOG S: -2.28
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7