1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 518626
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: N1(C(=O)C=C(C)C)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)C=C(C)C
• InChI: InChI=1S/C16H31N3O2/c1-13(2)8-16(21)19-10-14(15(11-19)12-20)9-18(5)7-6-17(3)4/h8,14-15,20H,6-7,9-12H2,1-5H3/t14-,15-/m1/s1
• InChIKey: OVKSSZHAILCGSG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(3-methyl-2-butenoyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8010995
• LogD (pH = 7.4): -2.1852882
• Log P: -0.12375653
• 摩尔折射率: 88.7524 cm^3
• 极化性: 34.1088 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.57
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7