2-(2-{[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 658193
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C19H30N2O3/c22-9-10-24-19-6-2-1-5-16(19)11-21-13-17(18(14-21)15-23)12-20-7-3-4-8-20/h1-2,5-6,17-18,22-23H,3-4,7-15H2/t17-,18-/m1/s1
• InChIKey: BDIFWFQNRCJXRY-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 14.931008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6475024
• LogD (pH = 7.4): -2.3076925
• Log P: 0.5269126
• 摩尔折射率: 96.768 cm^3
• 极化性: 37.774883 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -0.93
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8