2-methyl-4-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol

• ChemBase编号: 504210
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1ccc(c(c1)C)O
• InChI: InChI=1S/C21H25N3O2/c1-15-9-18(5-7-20(15)25)21(26)24-13-17-4-6-19(24)14-23(12-17)11-16-3-2-8-22-10-16/h2-3,5,7-10,17,19,25H,4,6,11-14H2,1H3/t17-,19+/m0/s1
• InChIKey: LNRMFCJATXZFQQ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• IUPAC传统名: 2-methyl-4-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• 别名: 2-methyl-4-{[(1S*,5R*)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.886159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05311212
• LogD (pH = 7.4): 1.6947986
• Log P: 2.0462902
• 摩尔折射率: 102.2791 cm^3
• 极化性: 39.021458 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -0.93
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3