(1S,5R)-3-[1-(2-chlorophenyl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 617827
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C1CCN(c2c(Cl)cccc2)CC1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C19H26ClN3O/c1-21-16-7-6-14(19(21)24)12-23(13-16)15-8-10-22(11-9-15)18-5-3-2-4-17(18)20/h2-5,14-16H,6-13H2,1H3/t14-,16+/m0/s1
• InChIKey: YOWAXZPSYKTDNW-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9699192
• LogD (pH = 7.4): 0.08483269
• Log P: 2.4698102
• 摩尔折射率: 98.2872 cm^3
• 极化性: 37.824657 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.32
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2