8-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 313347
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC1CCC=CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H33N3O3/c1-3-27-23(29)26(18-20-10-7-11-21(16-20)30-2)22(28)24(27)12-14-25(15-13-24)17-19-8-5-4-6-9-19/h4-5,7,10-11,16,19H,3,6,8-9,12-15,17-18H2,1-2H3
• InChIKey: AMHCWVWTOGMGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-cyclohexen-1-ylmethyl)-1-ethyl-3-(3-methoxybenzyl)-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): -0.5283725
• LogD (pH = 7.4): 0.41080981
• Log P: 2.9280562
• 摩尔折射率: 119.0164 cm^3
• 极化性: 45.664925 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: 3.25
• LOG S: -3.83
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4