N,N-dimethyl-3-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline

• ChemBase编号: 621468
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)c1cccc(c1)N(C)C
• InChI: InChI=1S/C22H26N4O2/c1-24(2)19-5-3-4-18(12-19)22(28)26-14-16-6-7-20(26)15-25(13-16)21(27)17-8-10-23-11-9-17/h3-5,8-12,16,20H,6-7,13-15H2,1-2H3/t16-,20+/m0/s1
• InChIKey: DYDDXWMXSVOVLZ-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-3-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline
• 别名: (3-{[(1S*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6497685
• LogD (pH = 7.4): 1.659756
• Log P: 1.6598842
• 摩尔折射率: 110.0147 cm^3
• 极化性: 40.9473 Å^3
• 极化表面积: 56.75 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: 0.19
• LOG S: -3.43
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3