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

• ChemBase编号: 856237
• 分子式: C25H28N6O2
• 平均质量: 444.52882
• 单一同位素质量: 444.22737417
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC2(CC1)C(=O)N(C(=O)N2Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C25H28N6O2/c1-28-16-21(15-27-28)17-29-13-10-25(11-14-29)23(32)30(19-22-9-5-6-12-26-22)24(33)31(25)18-20-7-3-2-4-8-20/h2-9,12,15-16H,10-11,13-14,17-19H2,1H3
• InChIKey: UFRYZUVGBOIJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): -0.83666825
• LogD (pH = 7.4): 0.95078725
• Log P: 1.7171638
• 摩尔折射率: 136.3925 cm^3
• 极化性: 48.08305 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.88
• LOG S: -3.71
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6