[(3R,4R)-1-(5-methyl-1,3-thiazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 314992
• 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](C2)CO)CN2CCOCC2)ncsc1C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ncsc1C
• InChI: InChI=1S/C15H23N3O3S/c1-11-14(16-10-22-11)15(20)18-7-12(13(8-18)9-19)6-17-2-4-21-5-3-17/h10,12-13,19H,2-9H2,1H3/t12-,13-/m1/s1
• InChIKey: GELNCQQTPMFFAB-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-methyl-1,3-thiazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-methyl-1,3-thiazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-methyl-1,3-thiazol-4-yl)carbonyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7665254
• LogD (pH = 7.4): -0.36501005
• Log P: -0.20251241
• 摩尔折射率: 85.7678 cm^3
• 极化性: 32.587593 Å^3
• 极化表面积: 65.9 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: 1
• Log P: -1.38
• LOG S: -1.71
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4