methyl (2S,4R)-4-hydroxy-1-{[3-methoxy-5-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 596770
• 分子式: C20H29NO5
• 平均质量: 363.44796
• 单一同位素质量: 363.20457303
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)Cc1cc(c(c(c1)CC=C)OC(C)C)OC
• Canonical SMILES: C=CCc1cc(CN2C[C@@H](C[C@H]2C(=O)OC)O)cc(c1OC(C)C)OC
• InChI: InChI=1S/C20H29NO5/c1-6-7-15-8-14(9-18(24-4)19(15)26-13(2)3)11-21-12-16(22)10-17(21)20(23)25-5/h6,8-9,13,16-17,22H,1,7,10-12H2,2-5H3/t16-,17+/m1/s1
• InChIKey: WDXNOERSYDZXSA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-{[3-methoxy-5-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-hydroxy-1-{[4-isopropoxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-1-(3-allyl-4-isopropoxy-5-methoxybenzyl)-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.813948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0753174
• LogD (pH = 7.4): 2.553904
• Log P: 2.5651872
• 摩尔折射率: 100.4397 cm^3
• 极化性: 39.40386 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 9