(1R,5R)-3-benzoyl-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 506333
• 分子式: C21H21F3N2O
• 平均质量: 374.3994496
• 单一同位素质量: 374.16059796
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3c(c(c(cc3)F)F)F)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C21H21F3N2O/c22-18-9-7-16(19(23)20(18)24)12-25-10-14-6-8-17(25)13-26(11-14)21(27)15-4-2-1-3-5-15/h1-5,7,9,14,17H,6,8,10-13H2/t14-,17-/m1/s1
• InChIKey: LTZABGKDGFEDPW-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-(2,3,4-trifluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0050142
• LogD (pH = 7.4): 3.8100812
• Log P: 3.841023
• 摩尔折射率: 98.0631 cm^3
• 极化性: 36.592857 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: 2.64
• LOG S: -4.18
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3