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

• ChemBase编号: 345365
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C24H31N3O3/c1-4-27-23(29)26(16-20-10-7-9-19-8-5-6-11-21(19)20)22(28)24(27)12-14-25(15-13-24)18(2)17-30-3/h5-11,18H,4,12-17H2,1-3H3
• InChIKey: BYDBKGLAOFXLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(1-methoxypropan-2-yl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(1-methoxypropan-2-yl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(2-methoxy-1-methylethyl)-3-(1-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): -0.42663673
• LogD (pH = 7.4): 1.2298628
• Log P: 2.6924422
• 摩尔折射率: 117.6041 cm^3
• 极化性: 46.793743 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.32
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4