3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase编号: 679494
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCc1n(cnn1)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C21H27N5O/c1-24-14-22-23-18(24)7-8-19(27)26-13-17(15-5-3-2-4-6-15)21-20(26)16-9-11-25(21)12-10-16/h2-6,14,16-17,20-21H,7-13H2,1H3/t17-,20+,21+/m0/s1
• InChIKey: JRTDAPIMQASURG-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: (3R*,3aR*,7aR*)-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1853476
• LogD (pH = 7.4): -0.42535943
• Log P: 0.6433156
• 摩尔折射率: 106.1236 cm^3
• 极化性: 40.263798 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.34
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4