[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 575179
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: [C@@H]1([C@H](CN(C1)C/C=C/c1ccc(F)cc1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C/C=C/c1ccc(cc1)F)C
• InChI: InChI=1S/C18H27FN2O/c1-3-20(2)11-16-12-21(13-17(16)14-22)10-4-5-15-6-8-18(19)9-7-15/h4-9,16-17,22H,3,10-14H2,1-2H3/b5-4+/t16-,17-/m1/s1
• InChIKey: GHRTUEKHEKEHRP-ADDHZHGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9813852
• LogD (pH = 7.4): -0.5957374
• Log P: 2.078314
• 摩尔折射率: 91.7551 cm^3
• 极化性: 34.85222 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.25
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7