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

• ChemBase编号: 694235
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: C(=O)(c1c(cc(n2nccc2)cc1)Cl)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1ccc(cc1Cl)n1cccn1
• InChI: InChI=1S/C17H17ClN4O3/c1-20-10-17(25-16(20)24)5-8-21(11-17)15(23)13-4-3-12(9-14(13)18)22-7-2-6-19-22/h2-4,6-7,9H,5,8,10-11H2,1H3
• InChIKey: BSMQTTLHDKTYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-chloro-4-(1H-pyrazol-1-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[2-chloro-4-(pyrazol-1-yl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[2-chloro-4-(1H-pyrazol-1-yl)benzoyl]-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): 1.5263199
• LogD (pH = 7.4): 1.5263764
• Log P: 1.5263771
• 摩尔折射率: 92.4974 cm^3
• 极化性: 35.528046 Å^3
• 极化表面积: 67.67 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: 0.95
• LOG S: -2.64
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2