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

• ChemBase编号: 448891
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-14-22-19-5-3-16(10-20(19)27-14)21(25)24-12-15-2-4-18(24)13-23(11-15)17-6-8-26-9-7-17/h3,5,10,15,17-18H,2,4,6-9,11-13H2,1H3/t15-,18+/m0/s1
• InChIKey: PSSBHAHDMPAEOU-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1078923
• LogD (pH = 7.4): -0.5405737
• Log P: 1.1193144
• 摩尔折射率: 102.3826 cm^3
• 极化性: 40.553303 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.11
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 2