[(3R,4S)-1-[(6-methoxynaphthalen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 499719
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C22H30N2O3/c1-26-22-5-4-18-10-17(2-3-19(18)11-22)12-24-14-20(21(15-24)16-25)13-23-6-8-27-9-7-23/h2-5,10-11,20-21,25H,6-9,12-16H2,1H3/t20-,21-/m1/s1
• InChIKey: LFWFAVIUERKGFA-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(6-methoxynaphthalen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(6-methoxynaphthalen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(6-methoxy-2-naphthyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5284169
• LogD (pH = 7.4): -0.63549507
• Log P: 1.5821935
• 摩尔折射率: 108.4594 cm^3
• 极化性: 43.5327 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.14
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6