3-(4-chloro-1H-pyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(thiomorpholin-4-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 406082
• 分子式: C14H21ClN4O2S
• 平均质量: 344.86014
• 单一同位素质量: 344.10737461
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCSCC1)C(=O)CCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@@H]([C@H](C1)O)N1CCSCC1
• InChI: InChI=1S/C14H21ClN4O2S/c15-11-7-16-19(8-11)2-1-14(21)18-9-12(13(20)10-18)17-3-5-22-6-4-17/h7-8,12-13,20H,1-6,9-10H2/t12-,13-/m0/s1
• InChIKey: ZMWUETCUNUBQBX-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(thiomorpholin-4-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(thiomorpholin-4-yl)pyrrolidin-1-yl]propan-1-one
• 别名: (3S*,4S*)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-(4-thiomorpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8594766
• LogD (pH = 7.4): -0.28388196
• Log P: -0.0017334144
• 摩尔折射率: 99.2087 cm^3
• 极化性: 34.321487 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.19
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4