methyl (2S,4R)-4-hydroxy-1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)pyrrolidine-2-carboxylate

• ChemBase编号: 508756
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)Cc1cc(c(cc1)OCCN1CCCC1)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)OC)OCCN1CCCC1)O
• InChI: InChI=1S/C20H30N2O5/c1-25-19-11-15(13-22-14-16(23)12-17(22)20(24)26-2)5-6-18(19)27-10-9-21-7-3-4-8-21/h5-6,11,16-17,23H,3-4,7-10,12-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: ABWPFCMXHUCJFM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-hydroxy-1-({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-4-hydroxy-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.813948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3142247
• LogD (pH = 7.4): -0.11303975
• Log P: 1.1176755
• 摩尔折射率: 102.5451 cm^3
• 极化性: 40.456768 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.44
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 9