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

• ChemBase编号: 593126
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C18H24ClN5O2/c1-12-7-20-17-15(19)16(21-24(17)8-12)18(25)23-10-13-3-4-14(11-23)22(9-13)5-6-26-2/h7-8,13-14H,3-6,9-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: GBYUJFDPKHYQAE-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-chloro-2-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-6-methylpyrazolo[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): -0.5538007
• LogD (pH = 7.4): 1.1976233
• Log P: 1.8245116
• 摩尔折射率: 111.0344 cm^3
• 极化性: 38.161713 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: 0.2
• LOG S: -3.44
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4