(1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 445868
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3c(cc(cc3)Cl)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Clc1ccc(c(c1)C)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H24ClN3O2/c1-12-8-15(20)5-7-17(12)21-19(25)22-10-14-4-6-16(11-22)23(18(14)24)9-13-2-3-13/h5,7-8,13-14,16H,2-4,6,9-11H2,1H3,(H,21,25)/t14-,16+/m0/s1
• InChIKey: JXHLOPOUOLNWBD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.555454
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9804752
• LogD (pH = 7.4): 2.9804757
• Log P: 2.980476
• 摩尔折射率: 98.7238 cm^3
• 极化性: 37.436996 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3