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

• ChemBase编号: 635069
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)CC1CCC=CC1)CCC(C)C
• InChI: InChI=1S/C21H35N3O2/c1-4-23-19(25)21(24(20(23)26)13-10-17(2)3)11-14-22(15-12-21)16-18-8-6-5-7-9-18/h5-6,17-18H,4,7-16H2,1-3H3
• InChIKey: OURBQNXEVUGHDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-cyclohexen-1-ylmethyl)-3-ethyl-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): -0.48425627
• LogD (pH = 7.4): 0.45492607
• Log P: 2.9721725
• 摩尔折射率: 106.3628 cm^3
• 极化性: 40.921818 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.92
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4