4-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 677890
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2cc(ncc2)NC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C22H28N4O2/c1-23-21-11-18(9-10-24-21)22(27)26-14-17-3-6-19(26)15-25(13-17)12-16-4-7-20(28-2)8-5-16/h4-5,7-11,17,19H,3,6,12-15H2,1-2H3,(H,23,24)/t17-,19+/m0/s1
• InChIKey: RWYKEJGXDXFPLB-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42437282
• LogD (pH = 7.4): 1.4036231
• Log P: 2.104809
• 摩尔折射率: 112.2275 cm^3
• 极化性: 42.15376 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.67
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5