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

• ChemBase编号: 432486
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ccc(cc1)C)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C21H33N3O3/c1-18-4-6-19(7-5-18)16-23-10-8-21(9-11-23)17-24(20(25)27-21)13-12-22(2)14-15-26-3/h4-7H,8-17H2,1-3H3
• InChIKey: XZOZLDHDZQVGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(4-methylbenzyl)-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): -3.487713
• LogD (pH = 7.4): 0.015081621
• Log P: 2.0249684
• 摩尔折射率: 107.971 cm^3
• 极化性: 42.059845 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: 1.78
• LOG S: -2.45
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8