1-{3-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 385487
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)C)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-16(26)18-5-4-6-19(11-18)22(27)25-13-17-8-9-21(15-25)24(12-17)14-20-7-2-3-10-23-20/h2-7,10-11,17,21H,8-9,12-15H2,1H3/t17-,21-/m1/s1
• InChIKey: ZZOHNFVAFACZLZ-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}ethanone
• 别名: 1-(3-{[(1R*,5R*)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.883337
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0307686
• LogD (pH = 7.4): 1.8059132
• Log P: 1.834364
• 摩尔折射率: 105.1376 cm^3
• 极化性: 40.387978 Å^3
• 极化表面积: 53.51 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: 0.86
• LOG S: -1.28
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4