3-[5-(1H-indol-3-ylmethyl)-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: 402909
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: N1([C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H28N4O2/c29-24(28-14-17-8-15-7-16(9-17)11-19(28)10-15)6-5-22-26-27-23(30-22)12-18-13-25-21-4-2-1-3-20(18)21/h1-4,13,15-17,19,25H,5-12,14H2/t15-,16+,17+,19-
• InChIKey: UWENLDWEFNOFIR-DQMAVYJBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4002109
• LogD (pH = 7.4): 2.4002118
• Log P: 2.4002118
• 摩尔折射率: 115.2315 cm^3
• 极化性: 44.951298 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 1.16
• LOG S: -3.14
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5