[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 609146
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: [C@@H]1([C@H](CN(C1)C/C=C/c1ccc(cc1)OC)CO)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C22H35N3O2/c1-3-23-11-13-24(14-12-23)15-20-16-25(17-21(20)18-26)10-4-5-19-6-8-22(27-2)9-7-19/h4-9,20-21,26H,3,10-18H2,1-2H3/b5-4+/t20-,21-/m1/s1
• InChIKey: BXQZXOKFLUFYEA-QLAYCGNHSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2783113
• LogD (pH = 7.4): -0.9860094
• Log P: 1.6250604
• 摩尔折射率: 114.052 cm^3
• 极化性: 44.062366 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.97
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8