8-(cyclohex-3-en-1-ylmethyl)-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 347125
• 分子式: C23H39N3O2
• 平均质量: 389.57466
• 单一同位素质量: 389.3042275
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CCC(C)C)CC(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)CC1CCC=CC1)CC(C)C)C
• InChI: InChI=1S/C23H39N3O2/c1-18(2)10-13-26-22(28)25(16-19(3)4)21(27)23(26)11-14-24(15-12-23)17-20-8-6-5-7-9-20/h5-6,18-20H,7-17H2,1-4H3
• InChIKey: XQBGZCZVZBUYLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohex-3-en-1-ylmethyl)-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(cyclohex-3-en-1-ylmethyl)-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-cyclohexen-1-ylmethyl)-3-isobutyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40323895
• LogD (pH = 7.4): 1.3424213
• Log P: 3.8596678
• 摩尔折射率: 115.3584 cm^3
• 极化性: 44.605984 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.4
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5