(3R,4R)-3,4-dimethyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 386968
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C[C@@]([C@@H](C1)C)(O)C)C1CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C17H25N3O2/c1-13-11-20(12-17(13,2)22)15-5-9-19(10-6-15)16(21)14-3-7-18-8-4-14/h3-4,7-8,13,15,22H,5-6,9-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: YDRFZSJLONXXBR-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(1-isonicotinoyl-4-piperidinyl)-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.388936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3348374
• LogD (pH = 7.4): -2.2264445
• Log P: 0.09837202
• 摩尔折射率: 86.1375 cm^3
• 极化性: 33.21031 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.54
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2