(1S,5R)-N-(3-cyanophenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 366804
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3cc(C#N)ccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H22N4O2/c20-9-14-2-1-3-16(8-14)21-19(25)22-11-15-6-7-17(12-22)23(18(15)24)10-13-4-5-13/h1-3,8,13,15,17H,4-7,10-12H2,(H,21,25)/t15-,17+/m0/s1
• InChIKey: LULUGNJTIHAQDU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(3-cyanophenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(3-cyanophenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(3-cyanophenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.046875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7191054
• LogD (pH = 7.4): 1.719105
• Log P: 1.719106
• 摩尔折射率: 94.5994 cm^3
• 极化性: 35.626854 Å^3
• 极化表面积: 76.44 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.33
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 3