8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 617135
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1C)C)Cc1ccccn1
• InChI: InChI=1S/C21H28N6O2/c1-4-27-20(29)26(15-18-7-5-6-10-22-18)19(28)21(27)8-11-25(12-9-21)14-17-13-23-24(3)16(17)2/h5-7,10,13H,4,8-9,11-12,14-15H2,1-3H3
• InChIKey: OPMHZHAMFGCPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-(2-pyridinylmethyl)-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): -2.1980894
• LogD (pH = 7.4): -0.41022423
• Log P: 0.54906
• 摩尔折射率: 121.6782 cm^3
• 极化性: 42.109447 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.07
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4