(3S,4S)-4-(pyrrolidin-1-yl)-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 702572
• 分子式: C12H19N3OS
• 平均质量: 253.36376
• 单一同位素质量: 253.12488324
• SMILES: [C@H]1([C@H](CN(C1)Cc1ncsc1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1ncsc1
• InChI: InChI=1S/C12H19N3OS/c16-12-7-14(5-10-8-17-9-13-10)6-11(12)15-3-1-2-4-15/h8-9,11-12,16H,1-7H2/t11-,12-/m0/s1
• InChIKey: CBRRXBHFNKDYNF-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(pyrrolidin-1-yl)-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(pyrrolidin-1-yl)-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-(1,3-thiazol-4-ylmethyl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: 0.6
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.8577783
• LogD (pH = 7.4): -1.252267
• Log P: 0.33725643
• 摩尔折射率: 68.5107 cm^3
• 极化性: 26.89949 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.184904
• 质子受体: 4