2-{3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenoxy}acetamide

• ChemBase编号: 452107
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H29N3O4/c22-20(25)14-28-19-3-1-2-16(10-19)21(26)24-12-15-4-5-18(24)13-23(11-15)17-6-8-27-9-7-17/h1-3,10,15,17-18H,4-9,11-14H2,(H2,22,25)/t15-,18+/m0/s1
• InChIKey: WVOWIZIUXHHVGA-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.02874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0970848
• LogD (pH = 7.4): -1.5678564
• Log P: 0.1629995
• 摩尔折射率: 105.6468 cm^3
• 极化性: 40.883823 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.9
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 5