1-{[(3R,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 424310
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H30N2O2/c23-14-18-13-22(19-9-15-3-1-2-4-16(15)10-19)12-17(18)11-21-7-5-20(24)6-8-21/h1-4,17-20,23-24H,5-14H2/t17-,18-/m1/s1
• InChIKey: FLCMSOZEMNUBAC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8790956
• LogD (pH = 7.4): -2.4270034
• Log P: 0.67526484
• 摩尔折射率: 97.9306 cm^3
• 极化性: 38.06335 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 1.13
• LOG S: -1.57
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4