2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 593408
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c12n(ncc1CN1CC3(C(=O)N(CCC3)C)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H25N5O/c1-13-9-14(2)23-16(20-13)15(10-19-23)11-22-8-6-18(12-22)5-4-7-21(3)17(18)24/h9-10H,4-8,11-12H2,1-3H3
• InChIKey: XMDSSYTWTCMNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2483244
• LogD (pH = 7.4): -0.59598017
• Log P: 0.8772099
• 摩尔折射率: 104.6704 cm^3
• 极化性: 35.60599 Å^3
• 极化表面积: 53.74 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: 0.89
• LOG S: -2.35
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2