2-(2-hydroxyethyl)-8-[(5-methoxy-1H-indazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 634869
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2n[nH]c3c2cc(OC)cc3)CCC1=O
• InChI: InChI=1S/C20H28N4O3/c1-27-15-3-4-17-16(11-15)18(22-21-17)12-23-8-2-6-20(13-23)7-5-19(26)24(14-20)9-10-25/h3-4,11,25H,2,5-10,12-14H2,1H3,(H,21,22)
• InChIKey: LYEGZGHVEZHLDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[(5-methoxy-1H-indazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[(5-methoxy-1H-indazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(5-methoxy-1H-indazol-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.078238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7181212
• LogD (pH = 7.4): 8.784807E-4
• Log P: 0.5118539
• 摩尔折射率: 103.8572 cm^3
• 极化性: 41.147305 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.74
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5