2-chloro-4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol

• ChemBase编号: 365362
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H25ClN2O3/c20-17-9-14(2-4-18(17)23)19(24)22-11-13-1-3-16(22)12-21(10-13)15-5-7-25-8-6-15/h2,4,9,13,15-16,23H,1,3,5-8,10-12H2/t13-,16+/m0/s1
• InChIKey: RQRYKMMEHJYPKN-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.880466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6797991
• LogD (pH = 7.4): 0.54169714
• Log P: 0.61315906
• 摩尔折射率: 98.0625 cm^3
• 极化性: 37.811653 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.17
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2