(1S,5R)-N-(3-methoxyphenyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 424947
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)Nc2cc(OC)ccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H27N5O2/c1-14-19(22-13-21-14)12-24-9-15-6-7-17(11-24)25(10-15)20(26)23-16-4-3-5-18(8-16)27-2/h3-5,8,13,15,17H,6-7,9-12H2,1-2H3,(H,21,22)(H,23,26)/t15-,17+/m0/s1
• InChIKey: GNXVFFAEZWPQJP-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(3-methoxyphenyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(3-methoxyphenyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(3-methoxyphenyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.940951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.96205014
• LogD (pH = 7.4): 0.7951902
• Log P: 1.2416717
• 摩尔折射率: 105.7622 cm^3
• 极化性: 39.99711 Å^3
• 极化表面积: 73.49 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.24
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4