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

• ChemBase编号: 336084
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2c(cc(cc2)C)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O2/c1-15-2-5-19(20(25)10-15)21(26)24-13-17-3-4-18(24)14-23(12-17)11-16-6-8-22-9-7-16/h2,5-10,17-18,25H,3-4,11-14H2,1H3/t17-,18+/m0/s1
• InChIKey: ZAPZBVQQTNFVHU-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.402925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7763976
• LogD (pH = 7.4): 2.456899
• Log P: 2.6624227
• 摩尔折射率: 102.2791 cm^3
• 极化性: 39.022976 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: 1.6
• LOG S: -1.25
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3