3-{5-[(3-methylphenyl)methyl]-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: 448220
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1([C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)C(=O)CCc1nnc(o1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(o1)CCC(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C23H29N3O2/c1-15-3-2-4-16(7-15)13-22-25-24-21(28-22)5-6-23(27)26-14-19-9-17-8-18(10-19)12-20(26)11-17/h2-4,7,17-20H,5-6,8-14H2,1H3/t17-,18+,19+,20-
• InChIKey: XZJSJRFTXOGBJT-JVSBHGNQSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3-methylphenyl)methyl]-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-[(3-methylphenyl)methyl]-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-(3-methylbenzyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8148704
• LogD (pH = 7.4): 2.8148713
• Log P: 2.8148713
• 摩尔折射率: 109.1862 cm^3
• 极化性: 41.516205 Å^3
• 极化表面积: 59.23 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: 1.9
• LOG S: -3.59
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5