N,N-dimethyl-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}naphthalen-1-amine

• ChemBase编号: 549328
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(c1c2c(c(cc1)N(C)C)cccc2)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1ccc(c2c1cccc2)N(C)C)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C21H26N2O2/c1-22(2)19-9-8-18(16-6-3-4-7-17(16)19)20(24)23-13-11-21(12-14-23)10-5-15-25-21/h3-4,6-9H,5,10-15H2,1-2H3
• InChIKey: MARXSXSBXMGVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}naphthalen-1-amine
• IUPAC传统名: N,N-dimethyl-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}naphthalen-1-amine
• 别名: N,N-dimethyl-4-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6493702
• LogD (pH = 7.4): 2.6593819
• Log P: 2.659511
• 摩尔折射率: 101.7147 cm^3
• 极化性: 39.47229 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.97
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2