2-cyclopropyl-1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 613357
• 分子式: C20H24F2N2O
• 平均质量: 346.4141664
• 单一同位素质量: 346.18566984
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CC1CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CC1CC1
• InChI: InChI=1S/C20H24F2N2O/c21-15-8-14(9-16(22)10-15)17-11-24(18(25)7-12-1-2-12)19-13-3-5-23(6-4-13)20(17)19/h8-10,12-13,17,19-20H,1-7,11H2/t17-,19+,20+/m0/s1
• InChIKey: VHSCLEOXQKMCFO-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-cyclopropyl-1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: (3R*,3aR*,7aR*)-1-(cyclopropylacetyl)-3-(3,5-difluorophenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9234636
• LogD (pH = 7.4): 2.4023697
• Log P: 2.6078439
• 摩尔折射率: 91.7147 cm^3
• 极化性: 35.276863 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.53
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3