1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethan-1-one

• ChemBase编号: 761232
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(=O)Cc2ccc(cc2)OCC)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C19H30N2O2/c1-6-23-16-9-7-15(8-10-16)11-19(22)21-12-17(14(2)3)18(13-21)20(4)5/h7-10,14,17-18H,6,11-13H2,1-5H3/t17-,18+/m0/s1
• InChIKey: MCIFUJBTEPDZLP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
• 别名: (3S*,4R*)-1-[(4-ethoxyphenyl)acetyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.60551304
• LogD (pH = 7.4): 0.9546688
• Log P: 2.628298
• 摩尔折射率: 94.3447 cm^3
• 极化性: 36.95345 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.01
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6