[(3R,4R)-1-[4-(2-methylpropyl)benzoyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 361788
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C21H32N2O2/c1-16(2)11-17-5-7-18(8-6-17)21(25)23-13-19(20(14-23)15-24)12-22-9-3-4-10-22/h5-8,16,19-20,24H,3-4,9-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: VJNHLMOHUXOQHV-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[4-(2-methylpropyl)benzoyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[4-(2-methylpropyl)benzoyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(4-isobutylbenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94506675
• LogD (pH = 7.4): 0.39391136
• Log P: 2.4208593
• 摩尔折射率: 103.1334 cm^3
• 极化性: 39.55377 Å^3
• 极化表面积: 43.78 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: 1.96
• LOG S: -3.39
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6