3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}pyrrolidin-3-ol

• ChemBase编号: 831970
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: C1(CCNC1)(O)CNCc1cc2c(OCCC2)cc1
• Canonical SMILES: OC1(CNCc2ccc3c(c2)CCCO3)CNCC1
• InChI: InChI=1S/C15H22N2O2/c18-15(5-6-16-10-15)11-17-9-12-3-4-14-13(8-12)2-1-7-19-14/h3-4,8,16-18H,1-2,5-7,9-11H2
• InChIKey: CLRCQCJJXJFKHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}pyrrolidin-3-ol
• 别名: 3-{[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.024688
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.834363
• LogD (pH = 7.4): -2.835063
• Log P: 0.6758457
• 摩尔折射率: 75.1527 cm^3
• 极化性: 29.711906 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.03
• LOG S: -0.99
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4