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

• ChemBase编号: 360651
• 分子式: C20H23F2N5O
• 平均质量: 387.4263264
• 单一同位素质量: 387.18706682
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CCn1ncnc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)CCn1cncn1
• InChI: InChI=1S/C20H23F2N5O/c21-16-3-1-2-14(18(16)22)15-10-27(17(28)6-9-26-12-23-11-24-26)19-13-4-7-25(8-5-13)20(15)19/h1-3,11-13,15,19-20H,4-10H2/t15-,19+,20+/m0/s1
• InChIKey: PPRHOIUGUWZEKW-CWFSZBLJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]octahydro-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): -0.36483133
• LogD (pH = 7.4): 1.097393
• Log P: 1.292374
• 摩尔折射率: 112.0162 cm^3
• 极化性: 37.902534 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: 1.49
• LOG S: -3.3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4