(3R,4R)-4-(hydroxymethyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-ol

• ChemBase编号: 842241
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)sc(nc1)CN1CCCC1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C15H23N3O3S/c19-10-11-3-6-18(8-12(11)20)15(21)13-7-16-14(22-13)9-17-4-1-2-5-17/h7,11-12,19-20H,1-6,8-10H2/t11-,12+/m1/s1
• InChIKey: BJBSOGWSLMEFRR-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8244623
• LogD (pH = 7.4): -0.8249075
• Log P: -0.7718554
• 摩尔折射率: 85.138 cm^3
• 极化性: 32.599815 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.38
• LOG S: -1.71
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4