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

• ChemBase编号: 425990
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCn1nccc1C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1nccc1C
• InChI: InChI=1S/C22H27FN4O/c1-15-6-10-24-27(15)13-9-20(28)26-14-19(16-2-4-18(23)5-3-16)22-21(26)17-7-11-25(22)12-8-17/h2-6,10,17,19,21-22H,7-9,11-14H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: MXVHOMHGWOTDRB-KSEOMHKRSA-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-pyrazol-1-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-methylpyrazol-1-yl)propan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5657526
• LogD (pH = 7.4): 1.2082849
• Log P: 2.035753
• 摩尔折射率: 117.7754 cm^3
• 极化性: 40.798927 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.57
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4