1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 427342
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(C(=O)Cc2cnccc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Cc1cccnc1)N(C)C
• InChI: InChI=1S/C14H21N3O2/c1-16(2)12-7-13(10-18)17(9-12)14(19)6-11-4-3-5-15-8-11/h3-5,8,12-13,18H,6-7,9-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: VYULVTFVPFPVQT-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: [(2S,4R)-4-(dimethylamino)-1-(pyridin-3-ylacetyl)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.091583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5859127
• LogD (pH = 7.4): -1.7547296
• Log P: -0.62975734
• 摩尔折射率: 73.3725 cm^3
• 极化性: 28.629324 Å^3
• 极化表面积: 56.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -0.22
• 极化表面积: 56.67 Å^2