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

• ChemBase编号: 581601
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)COc3cc(OC)ccc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C21H28N2O4/c1-15(2)9-10-23-17-8-7-16(21(23)25)12-22(13-17)20(24)14-27-19-6-4-5-18(11-19)26-3/h4-6,9,11,16-17H,7-8,10,12-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: CCUMJTSWSOJXGT-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.564983
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8952117
• LogD (pH = 7.4): 1.8952119
• Log P: 1.8952119
• 摩尔折射率: 103.3475 cm^3
• 极化性: 40.031826 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: 2.53
• LOG S: -4.08
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6