8-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 582035
• 分子式: C16H18ClN5O3
• 平均质量: 363.79882
• 单一同位素质量: 363.10981714
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C16H18ClN5O3/c1-10-7-18-13-11(17)12(20-22(13)8-10)14(23)21-5-2-3-16(4-6-21)9-19-15(24)25-16/h7-8H,2-6,9H2,1H3,(H,19,24)
• InChIKey: BFWVUAGGNZANJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 11.811092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3732032
• LogD (pH = 7.4): 1.3731885
• Log P: 1.3732034
• 摩尔折射率: 101.1338 cm^3
• 极化性: 34.26716 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.28
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 1