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

• ChemBase编号: 818006
• 分子式: C20H27F2N3O4
• 平均质量: 411.4428864
• 单一同位素质量: 411.1969628
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(cc(cc1)F)F)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(cc1F)F)C
• InChI: InChI=1S/C20H27F2N3O4/c1-23(11-12-28-2)9-10-25-14-20(29-19(25)27)5-7-24(8-6-20)18(26)16-4-3-15(21)13-17(16)22/h3-4,13H,5-12,14H2,1-2H3
• InChIKey: JCLACCZNZPLBQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,4-difluorobenzoyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,4-difluorobenzoyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,4-difluorobenzoyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4042851
• LogD (pH = 7.4): 0.3676089
• Log P: 1.1535465
• 摩尔折射率: 103.6917 cm^3
• 极化性: 39.2601 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -3.42
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7