(1S,5R)-3-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 607225
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C19H22ClN5O2/c1-12-16(20)17(23(2)22-12)19(27)24-9-13-6-7-15(11-24)25(18(13)26)10-14-5-3-4-8-21-14/h3-5,8,13,15H,6-7,9-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: WLAPJRMWSYZMBL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6827611
• LogD (pH = 7.4): 0.7002289
• Log P: 0.7004566
• 摩尔折射率: 112.5852 cm^3
• 极化性: 38.663227 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.06
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3