1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-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: 680707
• 分子式: C19H22F2N6O
• 平均质量: 388.4143864
• 单一同位素质量: 388.18231579
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CCn1nnnc1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C19H22F2N6O/c20-14-7-13(8-15(21)9-14)16-10-27(17(28)3-6-26-11-22-23-24-26)18-12-1-4-25(5-2-12)19(16)18/h7-9,11-12,16,18-19H,1-6,10H2/t16-,18+,19+/m0/s1
• InChIKey: GLTVTNLECBYKMB-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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): -0.7538803
• LogD (pH = 7.4): 0.72502553
• Log P: 0.93049955
• 摩尔折射率: 111.4153 cm^3
• 极化性: 37.092075 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: 1.89
• LOG S: -3.65
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4