2-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenoxy}acetamide

• ChemBase编号: 534607
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C19H27N3O4/c1-25-8-7-21-10-14-5-6-16(21)12-22(11-14)19(24)15-3-2-4-17(9-15)26-13-18(20)23/h2-4,9,14,16H,5-8,10-13H2,1H3,(H2,20,23)/t14-,16-/m1/s1
• InChIKey: DQEKHCGVEQUZGQ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenoxy}acetamide
• 别名: 2-(3-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.111978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5016522
• LogD (pH = 7.4): -0.7276442
• Log P: 0.15483789
• 摩尔折射率: 98.2148 cm^3
• 极化性: 37.93269 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.21
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 7