1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(dimethylamino)-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 383967
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)C(c2cc(ccc2)C)N(C)C)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: CN(C(C(=O)N1C[C@@H]2CC[C@H](C1)N2)c1cccc(c1)C)C
• InChI: InChI=1S/C17H25N3O/c1-12-5-4-6-13(9-12)16(19(2)3)17(21)20-10-14-7-8-15(11-20)18-14/h4-6,9,14-16,18H,7-8,10-11H2,1-3H3/t14-,15+,16?
• InChIKey: YMXMKVQFRRYDOY-XYPWUTKMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(dimethylamino)-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(dimethylamino)-2-(3-methylphenyl)ethanone
• 别名: 2-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-yl]-N,N-dimethyl-1-(3-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3510716
• LogD (pH = 7.4): -0.90843505
• Log P: 1.7478163
• 摩尔折射率: 84.7242 cm^3
• 极化性: 33.315308 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.97
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3