[(3S,4S)-4-(hydroxymethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 685841
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: c1(c2c(ccc1OC)cccc2)CN1C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C18H23NO3/c1-22-18-7-6-13-4-2-3-5-16(13)17(18)10-19-8-14(11-20)15(9-19)12-21/h2-7,14-15,20-21H,8-12H2,1H3/t14-,15-/m0/s1
• InChIKey: QOJCBCVNYCTYEP-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-4-(hydroxymethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-4-(hydroxymethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3S*,4S*)-1-[(2-methoxy-1-naphthyl)methyl]pyrrolidine-3,4-diyl}dimethanol

理论计算性质

JChem

• Acid pKa: 15.115359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1443746
• LogD (pH = 7.4): -0.586967
• Log P: 1.0919474
• 摩尔折射率: 87.6581 cm^3
• 极化性: 35.2911 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -1.31
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5