(1S,5R)-3-[(5-chloro-2-fluorophenyl)methyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 818837
• 分子式: C19H24ClFN2O
• 平均质量: 350.8580632
• 单一同位素质量: 350.1561193
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ccc(c3)Cl)F)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Clc1ccc(c(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)F
• InChI: InChI=1S/C19H24ClFN2O/c20-16-5-7-18(21)15(8-16)11-22-10-14-4-6-17(12-22)23(19(14)24)9-13-2-1-3-13/h5,7-8,13-14,17H,1-4,6,9-12H2/t14-,17+/m0/s1
• InChIKey: CZIBJRBRNANJNE-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5329003
• LogD (pH = 7.4): 3.583266
• Log P: 3.6442049
• 摩尔折射率: 93.7096 cm^3
• 极化性: 36.34983 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.86
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4