(1S,5R)-6-(cyclopropylmethyl)-N-(2-methoxy-5-methylphenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 652068
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3c(ccc(c3)C)OC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)C
• InChI: InChI=1S/C20H27N3O3/c1-13-3-8-18(26-2)17(9-13)21-20(25)22-11-15-6-7-16(12-22)23(19(15)24)10-14-4-5-14/h3,8-9,14-16H,4-7,10-12H2,1-2H3,(H,21,25)/t15-,16+/m0/s1
• InChIKey: PWIOXOUAXSVFLE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-N-(2-methoxy-5-methylphenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-N-(2-methoxy-5-methylphenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-N-(2-methoxy-5-methylphenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.879241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.218759
• LogD (pH = 7.4): 2.2187462
• Log P: 2.21876
• 摩尔折射率: 100.3822 cm^3
• 极化性: 38.07926 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4