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

• ChemBase编号: 427223
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C1(=O)N(CC2(O1)CCN(c1ncccn1)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)c1ncccn1)C
• InChI: InChI=1S/C17H27N5O3/c1-20(12-13-24-2)10-11-22-14-17(25-16(22)23)4-8-21(9-5-17)15-18-6-3-7-19-15/h3,6-7H,4-5,8-14H2,1-2H3
• InChIKey: VISLQQUDJNOTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(pyrimidin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(pyrimidin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-pyrimidin-2-yl-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): -2.1266038
• LogD (pH = 7.4): -0.35249618
• Log P: 0.4334697
• 摩尔折射率: 95.426 cm^3
• 极化性: 36.322727 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: 0.64
• LOG S: -1.29
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7