(1S,5R)-3-[2-(4-chloro-2-methylphenoxy)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 817659
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: C1(=O)N([C@H]2CN(C(=O)COc3c(cc(cc3)Cl)C)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C19H25ClN2O3/c1-3-8-22-16-6-4-14(19(22)24)10-21(11-16)18(23)12-25-17-7-5-15(20)9-13(17)2/h5,7,9,14,16H,3-4,6,8,10-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: VCTKGVCVOKJNNM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4-chloro-2-methylphenoxy)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(4-chloro-2-methylphenoxy)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-chloro-2-methylphenoxy)acetyl]-6-propyl-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): 2.6884332
• LogD (pH = 7.4): 2.6884336
• Log P: 2.6884336
• 摩尔折射率: 96.8847 cm^3
• 极化性: 37.71921 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: 3.0
• LOG S: -4.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5