4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 696620
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(c2c(c(ncc2)OC)C#N)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C18H26N4O3/c1-25-18-16(8-19)17(2-5-20-18)22-10-13(14(11-22)12-23)9-21-6-3-15(24)4-7-21/h2,5,13-15,23-24H,3-4,6-7,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: QHHPFAJIPCPCAD-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl}-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.981224
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6076708
• LogD (pH = 7.4): -1.9602097
• Log P: -0.47119483
• 摩尔折射率: 96.4231 cm^3
• 极化性: 36.51173 Å^3
• 极化表面积: 92.85 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: 6
• 质子供体: 2
• Log P: 0.0
• LOG S: -0.98
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 5