4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2-(prop-2-en-1-yl)phenol

• ChemBase编号: 714361
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1cc(c(cc1)O)CC=C
• Canonical SMILES: C=CCc1cc(ccc1O)CN1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C17H26N2O2/c1-4-5-14-8-13(6-7-17(14)21)10-19-11-15(18(2)3)9-16(19)12-20/h4,6-8,15-16,20-21H,1,5,9-12H2,2-3H3/t15-,16+/m1/s1
• InChIKey: LSUIGBCIUQNXIU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2-(prop-2-en-1-yl)phenol
• IUPAC传统名: 4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2-(prop-2-en-1-yl)phenol
• 别名: 2-allyl-4-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.598204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3797989
• LogD (pH = 7.4): 0.16972695
• Log P: 1.4095802
• 摩尔折射率: 87.4171 cm^3
• 极化性: 33.895615 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -1.46
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6