3-[2-(naphthalen-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 743237
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1NC2(C(=O)N1CCc1cccc3c1cccc3)CCNCC2
• InChI: InChI=1S/C19H21N3O2/c23-17-19(9-11-20-12-10-19)21-18(24)22(17)13-8-15-6-3-5-14-4-1-2-7-16(14)15/h1-7,20H,8-13H2,(H,21,24)
• InChIKey: CWUCGQFHWMWZHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(naphthalen-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(naphthalen-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(1-naphthyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.832014
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5713701
• LogD (pH = 7.4): -0.87408644
• Log P: 1.5349307
• 摩尔折射率: 91.9568 cm^3
• 极化性: 36.897602 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.93
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3