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

• ChemBase编号: 862554
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)COc3c(C)cccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)COc1ccccc1C
• InChI: InChI=1S/C21H28N2O3/c1-15-5-2-3-8-19(15)26-14-20(24)22-12-17-9-10-18(13-22)23(21(17)25)11-16-6-4-7-16/h2-3,5,8,16-18H,4,6-7,9-14H2,1H3/t17-,18+/m0/s1
• InChIKey: ZYAOILWFARMERB-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.564598
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.430204
• LogD (pH = 7.4): 2.4302044
• Log P: 2.4302044
• 摩尔折射率: 99.3503 cm^3
• 极化性: 38.787 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.11
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5