1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 720356
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCn1nccc1)C)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C(CCn1cccn1)C)C
• InChI: InChI=1S/C24H33N5O3/c1-19(9-15-28-14-4-13-25-28)27-17-11-24(12-18-27)22(30)26(2)23(31)29(24)16-10-20-5-7-21(32-3)8-6-20/h4-8,13-14,19H,9-12,15-18H2,1-3H3
• InChIKey: GBTOIEHPTOSXOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[4-(pyrazol-1-yl)butan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-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): -1.5637965
• LogD (pH = 7.4): -0.25574046
• Log P: 1.8136637
• 摩尔折射率: 134.4378 cm^3
• 极化性: 47.444115 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.13
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7