2,4-dichloro-3-{[(3R,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}phenol

• ChemBase编号: 783171
• 分子式: C17H24Cl2N2O3
• 平均质量: 375.29006
• 单一同位素质量: 374.116398
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C17H24Cl2N2O3/c18-15-1-2-16(23)17(19)14(15)10-21-8-12(13(9-21)11-22)7-20-3-5-24-6-4-20/h1-2,12-13,22-23H,3-11H2/t12-,13-/m1/s1
• InChIKey: BOLHJVUYQQYFOL-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-3-{[(3R,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}phenol
• IUPAC传统名: 2,4-dichloro-3-{[(3R,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}phenol
• 别名: 2,4-dichloro-3-{[(3R*,4S*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.029885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.97319466
• LogD (pH = 7.4): 0.7797563
• Log P: 0.75106907
• 摩尔折射率: 97.1365 cm^3
• 极化性: 37.901833 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -1.28
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5