(1S,4S)-N-[4-(4-chlorophenoxy)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

• ChemBase编号: 753136
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: N1(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)[C@H]2C[C@H](N(C2)C)C1
• Canonical SMILES: CN1C[C@@H]2C[C@H]1CN2C(=O)Nc1ccc(cc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN3O2/c1-22-11-16-10-15(22)12-23(16)19(24)21-14-4-8-18(9-5-14)25-17-6-2-13(20)3-7-17/h2-9,15-16H,10-12H2,1H3,(H,21,24)/t15-,16-/m0/s1
• InChIKey: XILXIDCKFOBIBU-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-N-[4-(4-chlorophenoxy)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
• IUPAC传统名: (1S,4S)-N-[4-(4-chlorophenoxy)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
• 别名: (1S*,4S*)-N-[4-(4-chlorophenoxy)phenyl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.26

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.8436575
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2492309
• LogD (pH = 7.4): 2.9042246
• Log P: 3.2841833
• 摩尔折射率: 98.7236 cm^3
• 极化性: 37.80843 Å^3
• 极化表面积: 44.81 Å^2