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

• ChemBase编号: 557649
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCn1nnnc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C19H23FN6O/c20-15-3-1-13(2-4-15)16-11-26(17(27)7-10-25-12-21-22-23-25)18-14-5-8-24(9-6-14)19(16)18/h1-4,12,14,16,18-19H,5-11H2/t16-,18+,19+/m0/s1
• InChIKey: AUKNLJZRKSBFGL-QXAKKESOSA-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-(1H-1,2,3,4-tetrazol-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-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8133237
• LogD (pH = 7.4): -0.03966582
• Log P: 0.78779763
• 摩尔折射率: 111.1989 cm^3
• 极化性: 37.3454 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.44
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4