2-[(1S,5R)-6-[(2,3-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 856645
• 分子式: C18H25Cl2N3O
• 平均质量: 370.3166
• 单一同位素质量: 369.1374678
• SMILES: N1(Cc2c(c(Cl)ccc2)Cl)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C18H25Cl2N3O/c1-21(2)17(24)12-22-8-13-6-7-15(11-22)23(9-13)10-14-4-3-5-16(19)18(14)20/h3-5,13,15H,6-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: XZEIWLOBWFDWRK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(2,3-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(2,3-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(2,3-dichlorobenzyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.017808821
• LogD (pH = 7.4): 1.7639201
• Log P: 2.6583304
• 摩尔折射率: 99.782 cm^3
• 极化性: 39.00211 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.04
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4