[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 830956
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccccc1N1CCCC1)C
• InChI: InChI=1S/C20H31N3O2/c1-3-21(2)12-16-13-23(14-17(16)15-24)20(25)18-8-4-5-9-19(18)22-10-6-7-11-22/h4-5,8-9,16-17,24H,3,6-7,10-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: PAKWAITXKTYBBT-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(2-pyrrolidin-1-ylbenzoyl)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): -2.1840796
• LogD (pH = 7.4): -0.8823944
• Log P: 1.1961334
• 摩尔折射率: 103.5188 cm^3
• 极化性: 38.927647 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.97
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6