8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 718397
• 分子式: C24H34N6O2
• 平均质量: 438.56576
• 单一同位素质量: 438.27432436
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)CCCc1cccnc1)C
• InChI: InChI=1S/C24H34N6O2/c1-19(2)16-30-23(32)29(11-5-7-20-6-4-10-25-14-20)22(31)24(30)8-12-28(13-9-24)18-21-15-26-27(3)17-21/h4,6,10,14-15,17,19H,5,7-9,11-13,16,18H2,1-3H3
• InChIKey: QLMHNMTUIXSBBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(3-pyridinyl)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): -0.72685444
• LogD (pH = 7.4): 1.1338543
• Log P: 1.8887519
• 摩尔折射率: 135.4023 cm^3
• 极化性: 47.703682 Å^3
• 极化表面积: 74.57 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: 1.38
• LOG S: -3.79
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7