7-[(3-methoxyphenyl)methyl]-2-(5-methyl-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 453849
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C25H30N4O2/c1-18-7-8-22-21(13-18)23(27-26-22)24(30)29-12-10-25(17-29)9-4-11-28(16-25)15-19-5-3-6-20(14-19)31-2/h3,5-8,13-14H,4,9-12,15-17H2,1-2H3,(H,26,27)
• InChIKey: UYRHFLSOFWRRAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-(5-methyl-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-(5-methyl-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methoxybenzyl)-2-[(5-methyl-1H-indazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 10.393951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7551406
• LogD (pH = 7.4): 2.510337
• Log P: 3.4805703
• 摩尔折射率: 123.4715 cm^3
• 极化性: 48.014336 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.4
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3