1-methyl-3-(naphthalen-2-ylmethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 516677
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)cccc3)C(=O)C2(N1C)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C25H26N4O2/c1-27-24(31)29(17-19-9-10-20-6-2-3-7-21(20)16-19)23(30)25(27)11-14-28(15-12-25)18-22-8-4-5-13-26-22/h2-10,13,16H,11-12,14-15,17-18H2,1H3
• InChIKey: RJLBMGVIHFISSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(naphthalen-2-ylmethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(naphthalen-2-ylmethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-(2-naphthylmethyl)-8-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5885922
• LogD (pH = 7.4): 2.2146673
• Log P: 2.5543075
• 摩尔折射率: 119.3267 cm^3
• 极化性: 47.43919 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -4.2
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4