[(2S,4R)-4-(dimethylamino)-1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 453229
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(Cc2c3c(ccc2OC)cccc3)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1c(OC)ccc2c1cccc2)N(C)C
• InChI: InChI=1S/C19H26N2O2/c1-20(2)15-10-16(13-22)21(11-15)12-18-17-7-5-4-6-14(17)8-9-19(18)23-3/h4-9,15-16,22H,10-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: MCHCEFNIQDJTRK-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.109143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4557897
• LogD (pH = 7.4): 0.05475314
• Log P: 2.0829594
• 摩尔折射率: 94.0623 cm^3
• 极化性: 38.075462 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.87
• LOG S: -2.94
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5