N-[2-(4-chlorophenyl)ethyl]-2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 446657
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CC(=O)NCCc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2=O)C)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN3O2/c1-21-16-7-4-14(18(21)24)10-22(11-16)12-17(23)20-9-8-13-2-5-15(19)6-3-13/h2-3,5-6,14,16H,4,7-12H2,1H3,(H,20,23)/t14-,16+/m0/s1
• InChIKey: MWHWUCBKGYCTGF-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-2-[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.88305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8383589
• LogD (pH = 7.4): 0.897268
• Log P: 1.4597349
• 摩尔折射率: 94.5087 cm^3
• 极化性: 36.78979 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.53
• LOG S: -3.91
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5