(1S,5R)-6-(2-methoxyethyl)-3-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 849232
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C18H23N5O3/c1-12-15(9-19-16-5-6-20-23(12)16)18(25)21-10-13-3-4-14(11-21)22(17(13)24)7-8-26-2/h5-6,9,13-14H,3-4,7-8,10-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: MWBAYPADKDIHME-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.6

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13881788
• LogD (pH = 7.4): -0.13877988
• Log P: -0.13877939
• 摩尔折射率: 106.3833 cm^3
• 极化性: 35.918976 Å^3
• 极化表面积: 80.04 Å^2