2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 550997
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: N1(c2nc(ccc2C#N)C(C)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@](C(C1)(C)C)(C)O)C(C)C
• InChI: InChI=1S/C16H23N3O/c1-11(2)13-7-6-12(8-17)14(18-13)19-9-15(3,4)16(5,20)10-19/h6-7,11,20H,9-10H2,1-5H3/t16-/m0/s1
• InChIKey: HNKHKLQNWJZFIB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-isopropylpyridine-3-carbonitrile
• 别名: 2-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-6-isopropylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.160394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.197368
• LogD (pH = 7.4): 3.199389
• Log P: 3.199415
• 摩尔折射率: 80.4141 cm^3
• 极化性: 30.628922 Å^3
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.72
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 2