1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one

• ChemBase编号: 316768
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1c(CC(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c(oc1c1ccccc1)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-16-21(24-23(28-16)19-5-3-2-4-6-19)11-22(27)26-14-18-9-10-20(15-26)25(13-18)12-17-7-8-17/h2-6,17-18,20H,7-15H2,1H3/t18-,20-/m1/s1
• InChIKey: FMVLDLHKNZEAIC-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26754975
• LogD (pH = 7.4): 1.2503823
• Log P: 3.0012598
• 摩尔折射率: 119.3834 cm^3
• 极化性: 42.836334 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.08
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5