1-{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}azepan-2-one

• ChemBase编号: 646375
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CN2C(=O)CCCCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CN1CCCCCC1=O
• InChI: InChI=1S/C22H31N3O2/c26-21-9-5-2-6-12-23(21)17-22(27)25-15-19-10-11-20(16-25)24(14-19)13-18-7-3-1-4-8-18/h1,3-4,7-8,19-20H,2,5-6,9-17H2/t19-,20-/m1/s1
• InChIKey: WRBIJRCPCBCUBB-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}azepan-2-one
• IUPAC传统名: 1-{2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}azepan-2-one
• 别名: 1-{2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}azepan-2-one

理论计算性质

JChem

• Acid pKa: 19.460417
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1267241
• LogD (pH = 7.4): 0.61407727
• Log P: 1.7932757
• 摩尔折射率: 106.5409 cm^3
• 极化性: 41.547607 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.08
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4