(1R,5S)-N-[3-(cyclopentyloxy)phenyl]-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 434624
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(=O)N([C@@H]2CN(C(=O)Nc3cc(OC4CCCC4)ccc3)C[C@H]1CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)C(=O)Nc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C20H27N3O3/c1-22-16-10-9-14(19(22)24)12-23(13-16)20(25)21-15-5-4-8-18(11-15)26-17-6-2-3-7-17/h4-5,8,11,14,16-17H,2-3,6-7,9-10,12-13H2,1H3,(H,21,25)/t14-,16+/m1/s1
• InChIKey: KVEZCFNUCKFFRC-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.990395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.279463
• LogD (pH = 7.4): 2.279462
• Log P: 2.279463
• 摩尔折射率: 99.8122 cm^3
• 极化性: 38.153763 Å^3
• 极化表面积: 61.88 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: 2.53
• LOG S: -3.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3