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

• ChemBase编号: 442133
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC1CCC=CC1)C
• InChI: InChI=1S/C17H27N3O2/c1-3-20-16(22)18(2)15(21)17(20)9-11-19(12-10-17)13-14-7-5-4-6-8-14/h4-5,14H,3,6-13H2,1-2H3
• InChIKey: HBVSBRFWLNJSHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-cyclohexen-1-ylmethyl)-1-ethyl-3-methyl-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): -2.0951743
• LogD (pH = 7.4): -1.1559923
• Log P: 1.3612545
• 摩尔折射率: 87.9406 cm^3
• 极化性: 33.559223 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.42
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2