3-(hydroxymethyl)-1-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)pyrrolidin-3-ol

• ChemBase编号: 393726
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: N1(Cc2c(OCCCN3CCOCC3)cccc2)CC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(C1)Cc1ccccc1OCCCN1CCOCC1
• InChI: InChI=1S/C19H30N2O4/c22-16-19(23)6-8-21(15-19)14-17-4-1-2-5-18(17)25-11-3-7-20-9-12-24-13-10-20/h1-2,4-5,22-23H,3,6-16H2
• InChIKey: YSFKZJDADRCUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)pyrrolidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[2-(3-morpholin-4-ylpropoxy)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.542237
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9631498
• LogD (pH = 7.4): -0.80216527
• Log P: 0.10884168
• 摩尔折射率: 98.0637 cm^3
• 极化性: 38.47132 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.15
• LOG S: -0.62
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8