7-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 557991
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C19H28N2O2/c1-3-20(17-6-4-5-16(2)13-17)10-11-21-14-19(8-7-18(21)22)9-12-23-15-19/h4-6,13H,3,7-12,14-15H2,1-2H3
• InChIKey: WZHALRWFQVRHQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3561242
• LogD (pH = 7.4): 2.4982755
• Log P: 2.5004256
• 摩尔折射率: 93.727 cm^3
• 极化性: 35.773876 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.28
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5