N-[(3R,4S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 659325
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: c1(N2C[C@H](NC(=O)C3CCC3)[C@H](C2)CCC)nc(cs1)CO
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCC1)c1scc(n1)CO
• InChI: InChI=1S/C16H25N3O2S/c1-2-4-12-7-19(16-17-13(9-20)10-22-16)8-14(12)18-15(21)11-5-3-6-11/h10-12,14,20H,2-9H2,1H3,(H,18,21)/t12-,14-/m0/s1
• InChIKey: DCLPPHFSRUYXLH-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-{(3R*,4S*)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-propyl-3-pyrrolidinyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.968103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.301137
• LogD (pH = 7.4): 2.3013422
• Log P: 2.301345
• 摩尔折射率: 87.0408 cm^3
• 极化性: 33.57981 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.94
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6