3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]propan-1-one

• ChemBase编号: 317848
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1([C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)C(=O)CCc1nnc(o1)COc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)CCc1nnc(o1)COc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c26-22(25-13-17-9-15-8-16(10-17)12-18(25)11-15)7-6-20-23-24-21(28-20)14-27-19-4-2-1-3-5-19/h1-5,15-18H,6-14H2/t15-,16+,17+,18-
• InChIKey: URCRRQBLWIBILV-FZDBZEDMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]propan-1-one
• IUPAC传统名: 3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]propan-1-one
• 别名: (1R*,3S*,6R*,8S*)-4-{3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9840126
• LogD (pH = 7.4): 1.9840136
• Log P: 1.9840136
• 摩尔折射率: 105.3852 cm^3
• 极化性: 40.520775 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.86
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6