(1R,5R)-3-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 836112
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12n(nc(c1)C(=O)N1C[C@@H]3N(C[C@H](C1)CC3)CCOC)c(cc(n2)C)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C19H27N5O2/c1-13-8-14(2)24-18(20-13)9-17(21-24)19(25)23-11-15-4-5-16(12-23)22(10-15)6-7-26-3/h8-9,15-16H,4-7,10-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: LPYZKZJZDADPSS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4155343
• LogD (pH = 7.4): 0.34699407
• Log P: 1.0379771
• 摩尔折射率: 110.9296 cm^3
• 极化性: 37.951023 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.03
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4