(1S,5R)-3-[2-(3-methoxyphenoxy)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 521612
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(=O)N([C@H]2CN(C(=O)COc3cc(OC)ccc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)COc1cccc(c1)OC
• InChI: InChI=1S/C19H26N2O4/c1-3-9-21-15-8-7-14(19(21)23)11-20(12-15)18(22)13-25-17-6-4-5-16(10-17)24-2/h4-6,10,14-15H,3,7-9,11-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: FUKXYMCPRKDPIU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3-methoxyphenoxy)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3-methoxyphenoxy)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-methoxyphenoxy)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.564985
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4132959
• LogD (pH = 7.4): 1.4132962
• Log P: 1.4132962
• 摩尔折射率: 93.5019 cm^3
• 极化性: 36.601875 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.13
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6