8-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 672471
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H21ClN4O/c1-21-14-4-2-3-12(18)16(14)13(20-21)10-22-7-5-17(6-8-22)9-15(23)19-11-17/h2-4H,5-11H2,1H3,(H,19,23)
• InChIKey: UMCOZRKMYZICAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(4-chloro-1-methylindazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.554228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6807077
• LogD (pH = 7.4): 0.9360003
• Log P: 1.2631958
• 摩尔折射率: 101.7788 cm^3
• 极化性: 36.126106 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2