(1R,5S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 718192
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(N1C[C@@H]2CC[C@H]1CNC2)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=C(N1C[C@H]2CNC[C@@H]1CC2)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C19H23N3O3/c1-11-6-18(23)25-17-5-12(2)16(7-15(11)17)21-19(24)22-10-13-3-4-14(22)9-20-8-13/h5-7,13-14,20H,3-4,8-10H2,1-2H3,(H,21,24)/t13-,14+/m1/s1
• InChIKey: BMDCXCYKRQATRZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1R,5S)-N-(4,7-dimethyl-2-oxochromen-6-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1R*,5S*)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.777557
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9858375
• LogD (pH = 7.4): 0.57423073
• Log P: 1.9818504
• 摩尔折射率: 96.7817 cm^3
• 极化性: 36.443817 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.32
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 1