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

• ChemBase编号: 375328
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)/C=C/c2ccccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C20H29N3O2/c1-21-9-11-22(12-10-21)13-18-14-23(15-19(18)16-24)20(25)8-7-17-5-3-2-4-6-17/h2-8,18-19,24H,9-16H2,1H3/b8-7+/t18-,19-/m1/s1
• InChIKey: SVELXROCXNVHJT-JNVNVXKGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2302637
• LogD (pH = 7.4): -0.4849116
• Log P: 0.6778612
• 摩尔折射率: 102.5964 cm^3
• 极化性: 39.369408 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 0.02
• LOG S: -3.03
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5