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

• ChemBase编号: 669059
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: N1(C(=O)CSc2ncccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CSc1ccccn1
• InChI: InChI=1S/C15H23N3O2S/c1-17(2)7-12-8-18(9-13(12)10-19)15(20)11-21-14-5-3-4-6-16-14/h3-6,12-13,19H,7-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: CTBSKYBINQNWSO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(pyridin-2-ylthio)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4567404
• LogD (pH = 7.4): -1.9711946
• Log P: -0.16044714
• 摩尔折射率: 86.6921 cm^3
• 极化性: 33.53566 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.66
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6