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

• ChemBase编号: 327845
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCC(N1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C23H29N3O3/c1-17(16-29-3)25-12-10-23(11-13-25)21(27)26(22(28)24(23)2)15-18-8-9-19-6-4-5-7-20(19)14-18/h4-9,14,17H,10-13,15-16H2,1-3H3
• InChIKey: GPPPXNJEGYCWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methoxypropan-2-yl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-methoxypropan-2-yl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-methoxy-1-methylethyl)-1-methyl-3-(2-naphthylmethyl)-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): -0.8193359
• LogD (pH = 7.4): 0.8124062
• Log P: 2.3356342
• 摩尔折射率: 112.8555 cm^3
• 极化性: 44.949017 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.39
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4