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

• ChemBase编号: 662127
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H29N5O2/c1-3-27-22(30)28(20-12-18-6-4-5-7-19(18)13-20)21(29)23(27)8-10-26(11-9-23)16-17-14-24-25(2)15-17/h4-7,14-15,20H,3,8-13,16H2,1-2H3
• InChIKey: UTRXSSHEBRXHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): -0.64913523
• LogD (pH = 7.4): 1.1204494
• Log P: 1.8740159
• 摩尔折射率: 126.9424 cm^3
• 极化性: 44.186398 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -4.05
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3