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

• ChemBase编号: 740247
• 分子式: C26H30N6O2
• 平均质量: 458.5554
• 单一同位素质量: 458.24302423
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C26H30N6O2/c1-29-18-23(17-28-29)19-30-14-10-26(11-15-30)24(33)31(20-22-8-5-12-27-16-22)25(34)32(26)13-9-21-6-3-2-4-7-21/h2-8,12,16-18H,9-11,13-15,19-20H2,1H3
• InChIKey: BPQOFEUIPUQCPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-3-(3-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): -0.67053
• LogD (pH = 7.4): 1.1697855
• Log P: 1.9243531
• 摩尔折射率: 141.6697 cm^3
• 极化性: 49.924732 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.97
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7