1-(2-methoxyethyl)-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 617955
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(OCC=C)cccc1)CC2)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1OCC=C)C(C)C
• InChI: InChI=1S/C23H33N3O4/c1-5-15-30-20-9-7-6-8-19(20)17-24-12-10-23(11-13-24)21(27)26(18(2)3)22(28)25(23)14-16-29-4/h5-9,18H,1,10-17H2,2-4H3
• InChIKey: HNZFKHGLDKPEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(2-methoxyethyl)-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[2-(allyloxy)benzyl]-3-isopropyl-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4587835
• LogD (pH = 7.4): 1.3117852
• Log P: 2.276544
• 摩尔折射率: 116.7798 cm^3
• 极化性: 45.24998 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.0
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7