2-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-8-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 794674
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C17H22ClN5O/c1-12-9-19-15-13(18)14(20-23(15)10-12)16(24)22-8-5-17(11-22)3-6-21(2)7-4-17/h9-10H,3-8,11H2,1-2H3
• InChIKey: PCIAQWUXXXESBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-8-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-8-methyl-2,8-diazaspiro[4.5]decane
• 别名: 2-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-8-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4330496
• LogD (pH = 7.4): 0.07064416
• Log P: 1.8461562
• 摩尔折射率: 105.055 cm^3
• 极化性: 35.604168 Å^3
• 极化表面积: 53.74 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: 1.5
• LOG S: -3.02
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 1