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

• ChemBase编号: 771613
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1(c2c(c(ncc2)OC)C#N)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: N#Cc1c(OC)nccc1N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C15H21N3O2/c1-10(2)15(19)9-18(8-11(15)3)13-5-6-17-14(20-4)12(13)7-16/h5-6,10-11,19H,8-9H2,1-4H3/t11-,15-/m1/s1
• InChIKey: FVJPIQRWEUNMQA-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.956976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0600543
• LogD (pH = 7.4): 2.0619705
• Log P: 2.061995
• 摩尔折射率: 77.7371 cm^3
• 极化性: 29.552546 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.57
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 3