1-{3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 365903
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H26N2O2/c1-3-9-20-11-15-7-8-18(20)13-21(12-15)19(23)17-6-4-5-16(10-17)14(2)22/h4-6,10,15,18H,3,7-9,11-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: QZFIBKIPILPVPC-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}ethanone
• 别名: 1-(3-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.883337
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45453593
• LogD (pH = 7.4): 1.3184195
• Log P: 2.1254218
• 摩尔折射率: 92.4767 cm^3
• 极化性: 35.377254 Å^3
• 极化表面积: 40.62 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: 1.93
• LOG S: -3.14
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4