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

• ChemBase编号: 836439
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCCCC1)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C1CCCCC1)C
• InChI: InChI=1S/C19H35N3O3/c1-20(14-15-24-2)12-13-22-16-19(25-18(22)23)8-10-21(11-9-19)17-6-4-3-5-7-17/h17H,3-16H2,1-2H3
• InChIKey: ZNFHDXZWJCOTLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclohexyl-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-cyclohexyl-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-cyclohexyl-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): -4.397794
• LogD (pH = 7.4): -1.4989761
• Log P: 1.5863444
• 摩尔折射率: 99.3314 cm^3
• 极化性: 39.18786 Å^3
• 极化表面积: 45.25 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: 1.95
• LOG S: -2.44
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7