3-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 766399
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)noc2c1CCCC2
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H27N5O2/c1-13-17(22-12-21-13)11-24-8-14-6-7-15(10-24)25(9-14)20(26)19-16-4-2-3-5-18(16)27-23-19/h12,14-15H,2-11H2,1H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: PQYKWEZQYBCGGA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 摩尔折射率: 103.4214 cm^3
• 极化性: 38.639324 Å^3
• 极化表面积: 78.26 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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54738903
• LogD (pH = 7.4): 1.0570002
• Log P: 1.312562

Provided by Chembridge

• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.42