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

• ChemBase编号: 610476
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)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)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C20H25ClN4O/c1-13-7-16(4-6-18(13)21)20(26)25-9-15-3-5-17(25)10-24(8-15)11-19-14(2)22-12-23-19/h4,6-7,12,15,17H,3,5,8-11H2,1-2H3,(H,22,23)/t15-,17+/m0/s1
• InChIKey: BFLUAZHPPXCARL-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.15651958
• LogD (pH = 7.4): 1.9530727
• Log P: 2.4632845
• 摩尔折射率: 104.6837 cm^3
• 极化性: 39.77067 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 1.93
• LOG S: -3.57
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1