[(3R,4S)-4-(morpholin-4-ylmethyl)-1-{[3-(propan-2-yloxy)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 703112
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cc(OC(C)C)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cccc(c1)OC(C)C
• InChI: InChI=1S/C20H32N2O3/c1-16(2)25-20-5-3-4-17(10-20)11-22-13-18(19(14-22)15-23)12-21-6-8-24-9-7-21/h3-5,10,16,18-19,23H,6-9,11-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: INXHMXKOLXOBRS-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-{[3-(propan-2-yloxy)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(3-isopropoxyphenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-(3-isopropoxybenzyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.60546
• LogD (pH = 7.4): -0.41927123
• Log P: 1.3660997
• 摩尔折射率: 101.1766 cm^3
• 极化性: 39.69001 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.68
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7