2-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 530603
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H30N4O/c1-25(2)21-8-5-18(6-9-21)12-23(28)27-16-20-7-10-22(27)17-26(15-20)14-19-4-3-11-24-13-19/h3-6,8-9,11,13,20,22H,7,10,12,14-17H2,1-2H3/t20-,22+/m0/s1
• InChIKey: DMQZNJGZTMFJHD-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: N,N-dimethyl-4-{2-oxo-2-[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23862761
• LogD (pH = 7.4): 1.6070584
• Log P: 2.283454
• 摩尔折射率: 113.737 cm^3
• 极化性: 43.54449 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.57
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5