1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3,3,3-trifluoropropan-1-one

• ChemBase编号: 383992
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CC(F)(F)F
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)CC(F)(F)F
• InChI: InChI=1S/C19H21F3N2O3/c20-19(21,22)8-16(25)24-9-13(12-1-2-14-15(7-12)27-10-26-14)18-17(24)11-3-5-23(18)6-4-11/h1-2,7,11,13,17-18H,3-6,8-10H2/t13-,17+,18+/m0/s1
• InChIKey: SSJUSENYCUEXDD-MORSLUCNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.839104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3322725
• LogD (pH = 7.4): 1.4183307
• Log P: 2.0422387
• 摩尔折射率: 90.6339 cm^3
• 极化性: 34.775734 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3