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

• ChemBase编号: 687387
• 分子式: C17H21Cl2FN2O
• 平均质量: 359.2658432
• 单一同位素质量: 358.10149688
• SMILES: C1(=O)N([C@H]2CN(Cc3c(c(ccc3F)Cl)Cl)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1c(F)ccc(c1Cl)Cl
• InChI: InChI=1S/C17H21Cl2FN2O/c1-2-7-22-12-4-3-11(17(22)23)8-21(9-12)10-13-15(20)6-5-14(18)16(13)19/h5-6,11-12H,2-4,7-10H2,1H3/t11-,12+/m0/s1
• InChIKey: YWSCQMMMGSPSBD-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.828082
• LogD (pH = 7.4): 3.4979844
• Log P: 3.9024339
• 摩尔折射率: 91.244 cm^3
• 极化性: 35.352825 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
• 质子受体: 2
• 质子供体: 0

Provided by Chembridge

• Log P: 3.26
• LOG S: -4.6
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0