1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-ethoxyethan-1-one

• ChemBase编号: 721514
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C17H26N2O2/c1-5-21-12-17(20)19-10-15(16(11-19)18(3)4)14-8-6-13(2)7-9-14/h6-9,15-16H,5,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: ZMECVOMENIHBMW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-ethoxyethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-ethoxyethanone
• 别名: (3S*,4R*)-1-(ethoxyacetyl)-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 19.803516
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2171253
• LogD (pH = 7.4): 0.52615714
• Log P: 1.6931455
• 摩尔折射率: 85.5996 cm^3
• 极化性: 33.205795 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.99
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5