3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 341829
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccncc2)noc2c1CCCC2
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O2/c26-21(20-18-3-1-2-4-19(18)27-23-20)25-13-16-5-6-17(25)14-24(12-16)11-15-7-9-22-10-8-15/h7-10,16-17H,1-6,11-14H2/t16-,17+/m0/s1
• InChIKey: RPXZNCOKHOYILL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-{[(1S*,5R*)-3-(4-pyridinylmethyl)-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08322707
• LogD (pH = 7.4): 1.7558305
• Log P: 2.1619883
• 摩尔折射率: 103.8407 cm^3
• 极化性: 39.13853 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.15
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3