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

• ChemBase编号: 655305
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)Nc2cc(c(cc2)C)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H29N5O/c1-14-4-6-18(8-15(14)2)24-21(27)26-10-17-5-7-19(26)11-25(9-17)12-20-16(3)22-13-23-20/h4,6,8,13,17,19H,5,7,9-12H2,1-3H3,(H,22,23)(H,24,27)/t17-,19+/m0/s1
• InChIKey: GMZQOMVLPWVUQP-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(3,4-dimethylphenyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(3,4-dimethylphenyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(3,4-dimethylphenyl)-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: 13.586786
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20411573
• LogD (pH = 7.4): 1.9675288
• Log P: 2.4261856
• 摩尔折射率: 109.3814 cm^3
• 极化性: 41.002636 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 2.09
• LOG S: -3.66
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3