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

• ChemBase编号: 709889
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCn1nccc1)C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C(CCn1cccn1)C)C
• InChI: InChI=1S/C23H31N5O3/c1-18(9-14-27-13-4-12-24-27)26-15-10-23(11-16-26)21(29)28(22(30)25(23)2)17-19-5-7-20(31-3)8-6-19/h4-8,12-13,18H,9-11,14-17H2,1-3H3
• InChIKey: DBZVONJYWRJTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[4-(pyrazol-1-yl)butan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-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): -1.861877
• LogD (pH = 7.4): -0.58182925
• Log P: 1.5250025
• 摩尔折射率: 129.6828 cm^3
• 极化性: 45.603516 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.27
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6