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

• ChemBase编号: 325392
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CCc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)CC1CCC=CC1)CCc1ccccc1
• InChI: InChI=1S/C25H35N3O3/c1-31-19-18-27-23(29)25(28(24(27)30)15-12-21-8-4-2-5-9-21)13-16-26(17-14-25)20-22-10-6-3-7-11-22/h2-6,8-9,22H,7,10-20H2,1H3
• InChIKey: WZORCDNYRZARDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-cyclohexen-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-phenylethyl)-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): -0.4858235
• LogD (pH = 7.4): 0.45335895
• Log P: 2.9706054
• 摩尔折射率: 123.6031 cm^3
• 极化性: 47.525497 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.85
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7