1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 565307
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: N1(C(=O)CCc2c(ncs2)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C16H27N3O3S/c1-12-15(23-11-17-12)3-4-16(22)19-8-13(14(9-19)10-21)7-18(2)5-6-20/h11,13-14,20-21H,3-10H2,1-2H3/t13-,14-/m1/s1
• InChIKey: KIXGTKJVPHHPNI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2171736
• LogD (pH = 7.4): -2.6221728
• Log P: -1.0172815
• 摩尔折射率: 91.4833 cm^3
• 极化性: 35.2535 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.32
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8