7-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 599229
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H19ClN4O2/c1-19-9-16(23-15(19)22)6-7-21(10-16)8-12-14-11(17)4-3-5-13(14)20(2)18-12/h3-5H,6-10H2,1-2H3
• InChIKey: QAWKUHYIHMDVLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(4-chloro-1-methylindazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13598758
• LogD (pH = 7.4): 1.4762179
• Log P: 1.6121727
• 摩尔折射率: 98.5155 cm^3
• 极化性: 34.989853 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.17
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2