2-ethyl-8-[(5-methoxy-1H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 423088
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1n[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C19H26N4O2/c1-3-23-13-19(11-18(23)24)6-8-22(9-7-19)12-17-15-10-14(25-2)4-5-16(15)20-21-17/h4-5,10H,3,6-9,11-13H2,1-2H3,(H,20,21)
• InChIKey: NWXZZYPDKAFDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[(5-methoxy-1H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[(5-methoxy-1H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(5-methoxy-1H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 12.078379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2501658
• LogD (pH = 7.4): 0.46296892
• Log P: 0.9582877
• 摩尔折射率: 97.8665 cm^3
• 极化性: 38.688576 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: 1.77
• LOG S: -3.21
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4