(1S,5R)-6-(2-fluoro-4-methylbenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 546280
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: N1(C(=O)c2c(cc(cc2)C)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H24FN3O/c1-15-4-7-19(20(22)9-15)21(26)25-13-17-5-6-18(25)14-24(12-17)11-16-3-2-8-23-10-16/h2-4,7-10,17-18H,5-6,11-14H2,1H3/t17-,18+/m0/s1
• InChIKey: BYCGKNYTQKUQHA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-fluoro-4-methylbenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-fluoro-4-methylbenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-fluoro-4-methylbenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7128729
• LogD (pH = 7.4): 2.4050224
• Log P: 2.851368
• 摩尔折射率: 100.5146 cm^3
• 极化性: 38.071854 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.53
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3