2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 824678
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(C[C@@]([C@@H](C1)C)(O)C)CC(=O)NCc1ncccc1
• Canonical SMILES: O=C(CN1C[C@H]([C@@](C1)(C)O)C)NCc1ccccn1
• InChI: InChI=1S/C14H21N3O2/c1-11-8-17(10-14(11,2)19)9-13(18)16-7-12-5-3-4-6-15-12/h3-6,11,19H,7-10H2,1-2H3,(H,16,18)/t11-,14+/m1/s1
• InChIKey: CVOXQIRXSFXBQB-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.685005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5130963
• LogD (pH = 7.4): -0.7942201
• Log P: -0.3088411
• 摩尔折射率: 72.6386 cm^3
• 极化性: 28.629301 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -1.07
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4