[(2S,4R)-4-(dimethylamino)-1-[(6-methoxypyridin-3-yl)methyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 856728
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1cnc(cc1)OC
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1ccc(nc1)OC)N(C)C
• InChI: InChI=1S/C14H23N3O2/c1-16(2)12-6-13(10-18)17(9-12)8-11-4-5-14(19-3)15-7-11/h4-5,7,12-13,18H,6,8-10H2,1-3H3/t12-,13+/m1/s1
• InChIKey: MCGOQIXKTWKYOW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-[(6-methoxypyridin-3-yl)methyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-[(6-methoxypyridin-3-yl)methyl]pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-(dimethylamino)-1-[(6-methoxypyridin-3-yl)methyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.109132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8595932
• LogD (pH = 7.4): -1.3202523
• Log P: 0.47026786
• 摩尔折射率: 75.7687 cm^3
• 极化性: 29.622536 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -0.84
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5