3-methyl-7-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 763887
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C16H22N4O3/c1-18-9-16(23-15(18)22)7-8-20(10-16)14(21)13-11-5-3-4-6-12(11)17-19(13)2/h3-10H2,1-2H3
• InChIKey: CJHSGBDUMWQANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-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): 0.5104705
• LogD (pH = 7.4): 0.5105443
• Log P: 0.5105452
• 摩尔折射率: 95.1702 cm^3
• 极化性: 31.640814 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 1