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

• ChemBase编号: 600214
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)c(c(sc1)C)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C18H28N2O3S/c1-3-16-13(2)24-12-17(16)18(22)20-9-14(15(10-20)11-21)8-19-4-6-23-7-5-19/h12,14-15,21H,3-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: AYFZBPYSYCNHCA-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11282571
• LogD (pH = 7.4): 1.315345
• Log P: 1.4912765
• 摩尔折射率: 97.6794 cm^3
• 极化性: 37.01035 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.26
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5