1-[(3R,4S)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 466009
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: N1(C(=O)C=C(C)C)C[C@@H]([C@H](C1)N(C)C)c1ccccc1
• Canonical SMILES: CC(=CC(=O)N1C[C@@H]([C@H](C1)c1ccccc1)N(C)C)C
• InChI: InChI=1S/C17H24N2O/c1-13(2)10-17(20)19-11-15(16(12-19)18(3)4)14-8-6-5-7-9-14/h5-10,15-16H,11-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: JUNWNLNHNUCILT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylbut-2-en-1-one
• 别名: (3R*,4S*)-N,N-dimethyl-1-(3-methyl-2-butenoyl)-4-phenyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.501386
• LogD (pH = 7.4): 1.2478665
• Log P: 2.383327
• 摩尔折射率: 83.9596 cm^3
• 极化性: 32.372513 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.96
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3