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

• ChemBase编号: 418166
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)c2c(CC)cccc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccccc1CC
• InChI: InChI=1S/C19H28N2O2/c1-2-15-7-3-4-8-18(15)19(23)21-12-16(17(13-21)14-22)11-20-9-5-6-10-20/h3-4,7-8,16-17,22H,2,5-6,9-14H2,1H3/t16-,17-/m1/s1
• InChIKey: PPLOEWQJPNURFT-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-ethylbenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-ethylbenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-ethylbenzoyl)-4-(1-pyrrolidinylmethyl)-3-pyrrolidinyl]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): -1.676177
• LogD (pH = 7.4): -0.33597165
• Log P: 1.6892717
• 摩尔折射率: 93.9838 cm^3
• 极化性: 35.86932 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.43
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5