[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(pyridin-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 817475
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO)c1ncccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1ccccn1
• InChI: InChI=1S/C17H27N3O2/c21-12-14-4-7-19(8-5-14)9-15-10-20(11-16(15)13-22)17-3-1-2-6-18-17/h1-3,6,14-16,21-22H,4-5,7-13H2/t15-,16-/m1/s1
• InChIKey: GTKUOLHTPJXIIZ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(pyridin-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(pyridin-2-yl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-pyridin-2-ylpyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.140554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6840057
• LogD (pH = 7.4): -1.4908534
• Log P: 0.290981
• 摩尔折射率: 89.0563 cm^3
• 极化性: 33.975643 Å^3
• 极化表面积: 59.83 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: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -0.33
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5