3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(2,4,5-trimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 576399
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(c(cc1C)C)C)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)Cc1cc(C)c(cc1C)C)C
• InChI: InChI=1S/C23H37N3O3/c1-18-14-20(3)21(15-19(18)2)16-25-8-6-23(7-9-25)17-26(22(27)29-23)11-10-24(4)12-13-28-5/h14-15H,6-13,16-17H2,1-5H3
• InChIKey: HATFFOBASHJNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(2,4,5-trimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(2,4,5-trimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(2,4,5-trimethylbenzyl)-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): -2.668032
• LogD (pH = 7.4): 0.7302541
• Log P: 3.0518112
• 摩尔折射率: 118.0534 cm^3
• 极化性: 45.58823 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.44
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8