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

• ChemBase编号: 429246
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H31N3O2/c1-22(2)19-5-3-4-17(12-19)21(25)24-14-16-6-7-20(24)15-23(13-16)18-8-10-26-11-9-18/h3-5,12,16,18,20H,6-11,13-15H2,1-2H3/t16-,20+/m0/s1
• InChIKey: ADCOIACOKILTDP-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline
• 别名: N,N-dimethyl-3-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5389576
• LogD (pH = 7.4): -0.047854587
• Log P: 1.757674
• 摩尔折射率: 105.7054 cm^3
• 极化性: 40.1125 Å^3
• 极化表面积: 36.02 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: 3.2
• LOG S: -4.54
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3