[(2S,4R)-4-(dimethylamino)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 847221
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C17H28N2O3/c1-18(2)15-8-16(11-20)19(10-15)9-13-5-6-17(22-4)14(7-13)12-21-3/h5-7,15-16,20H,8-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: JUPIHOSQHRBXMR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-(dimethylamino)-1-[4-methoxy-3-(methoxymethyl)benzyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.109135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4134002
• LogD (pH = 7.4): -0.86784905
• Log P: 0.9692595
• 摩尔折射率: 89.1792 cm^3
• 极化性: 34.886585 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: 1.38
• LOG S: -1.62
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7