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

• ChemBase编号: 432314
• 分子式: C21H26FN5O
• 平均质量: 383.4624432
• 单一同位素质量: 383.2121387
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C21H26FN5O/c1-13-23-18(25-24-13)6-7-19(28)27-12-17(14-2-4-16(22)5-3-14)21-20(27)15-8-10-26(21)11-9-15/h2-5,15,17,20-21H,6-12H2,1H3,(H,23,24,25)/t17-,20+,21+/m0/s1
• InChIKey: OBCUTASLNCPJHF-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.17519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6892932
• LogD (pH = 7.4): 1.0925041
• Log P: 1.6381208
• 摩尔折射率: 105.7582 cm^3
• 极化性: 39.93495 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.91
• LOG S: -3.63
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4