(3E)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one

• ChemBase编号: 841820
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C18H26N2O/c1-5-6-7-18(21)20-12-16(17(13-20)19(3)4)15-10-8-14(2)9-11-15/h5-6,8-11,16-17H,7,12-13H2,1-4H3/b6-5+/t16-,17+/m0/s1
• InChIKey: SNPWIHDBLBEYLU-LZCSOBMZSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one
• IUPAC传统名: (3E)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[(3E)-pent-3-enoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.17209934
• LogD (pH = 7.4): 1.5711733
• Log P: 2.7382107
• 摩尔折射率: 89.3431 cm^3
• 极化性: 34.13858 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.8
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4