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

• ChemBase编号: 720968
• 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(Cc1cn(nc1)C)CC2)C)CCCc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC2(CC1)C(=O)N(C(=O)N2C)CCCc1ccncc1
• InChI: InChI=1S/C21H28N6O2/c1-24-15-18(14-23-24)16-26-12-7-21(8-13-26)19(28)27(20(29)25(21)2)11-3-4-17-5-9-22-10-6-17/h5-6,9-10,14-15H,3-4,7-8,11-13,16H2,1-2H3
• InChIKey: KTCRBBPEYGXQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(4-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): -2.0329967
• LogD (pH = 7.4): -0.1459732
• Log P: 0.6444487
• 摩尔折射率: 121.6581 cm^3
• 极化性: 42.18793 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: -0.08
• LOG S: -3.1
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6