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

• ChemBase编号: 521835
• 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)C)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1ccc(c(c1)O)C
• InChI: InChI=1S/C21H25N3O2/c1-15-5-7-17(10-20(15)25)21(26)24-12-16-6-8-19(24)14-23(11-16)13-18-4-2-3-9-22-18/h2-5,7,9-10,16,19,25H,6,8,11-14H2,1H3/t16-,19+/m0/s1
• InChIKey: RWGOJXCYOAQQTQ-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.201345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77216214
• LogD (pH = 7.4): 2.2621837
• Log P: 2.39437
• 摩尔折射率: 101.7569 cm^3
• 极化性: 39.022823 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: 1.25
• LOG S: -0.95
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3