[(3R,4R)-1-(2-methoxy-5-methylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 467712
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)c2c(ccc(c2)C)OC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cc(C)ccc1OC
• InChI: InChI=1S/C19H28N2O4/c1-14-3-4-18(24-2)17(9-14)19(23)21-11-15(16(12-21)13-22)10-20-5-7-25-8-6-20/h3-4,9,15-16,22H,5-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: LVSLBZIGAWZSGQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-methoxy-5-methylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-methoxy-5-methylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-methoxy-5-methylbenzoyl)-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1495564
• LogD (pH = 7.4): 0.2839527
• Log P: 0.46273378
• 摩尔折射率: 97.3795 cm^3
• 极化性: 37.25525 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.83
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5