[(3R,4R)-1-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 434124
• 分子式: C19H31ClN2O3
• 平均质量: 370.91404
• 单一同位素质量: 370.20232054
• SMILES: c1(c(c(cc(c1)Cl)OC)OC(C)C)CN1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cc(Cl)cc(c1OC(C)C)OC
• InChI: InChI=1S/C19H31ClN2O3/c1-13(2)25-19-14(6-17(20)7-18(19)24-5)9-22-10-15(8-21(3)4)16(11-22)12-23/h6-7,13,15-16,23H,8-12H2,1-5H3/t15-,16-/m1/s1
• InChIKey: FMYHBWSKGSVNFW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(5-chloro-2-isopropoxy-3-methoxyphenyl)methyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(5-chloro-2-isopropoxy-3-methoxybenzyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.159802
• LogD (pH = 7.4): -0.20092358
• Log P: 2.0309737
• 摩尔折射率: 103.3701 cm^3
• 极化性: 40.42624 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.95
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8