7-[(5-methoxy-1H-indazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 700317
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C1(=O)N(CC2(O1)CN(Cc1n[nH]c3c1cc(cc3)OC)CC2)C
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H20N4O3/c1-19-9-16(23-15(19)21)5-6-20(10-16)8-14-12-7-11(22-2)3-4-13(12)17-18-14/h3-4,7H,5-6,8-10H2,1-2H3,(H,17,18)
• InChIKey: IPTLLUZCEDWKKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-methoxy-1H-indazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(5-methoxy-1H-indazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(5-methoxy-1H-indazol-3-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 12.078345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0659239
• LogD (pH = 7.4): 0.4755241
• Log P: 0.7267807
• 摩尔折射率: 84.9579 cm^3
• 极化性: 33.858532 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.36
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3