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

• ChemBase编号: 737730
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)cc(n[nH]1)c1ccncc1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C19H23N5O3/c1-27-9-8-24-15-3-2-14(18(24)25)11-23(12-15)19(26)17-10-16(21-22-17)13-4-6-20-7-5-13/h4-7,10,14-15H,2-3,8-9,11-12H2,1H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: KZIGYZUEFKNKOP-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.308038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.012552524
• LogD (pH = 7.4): 0.016204271
• Log P: 0.021520859
• 摩尔折射率: 99.6902 cm^3
• 极化性: 38.90239 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.42
• LOG S: -1.99
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5