(2E)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

• ChemBase编号: 547433
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)/C=C/c2ccccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C20H28N2O3/c23-15-18-14-22(20(25)7-6-16-4-2-1-3-5-16)13-17(18)12-21-10-8-19(24)9-11-21/h1-7,17-19,23-24H,8-15H2/b7-6+/t17-,18-/m1/s1
• InChIKey: SNCGZRKUNOPIFJ-IKSUFZCESA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
• IUPAC传统名: (2E)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
• 别名: 1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(2E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9734337
• LogD (pH = 7.4): -1.318953
• Log P: 0.14880124
• 摩尔折射率: 100.2706 cm^3
• 极化性: 38.456467 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.12
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5