[(3R,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 586897
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C17H26N2O4S/c1-22-12-15-2-3-16(24-15)17(21)19-9-13(14(10-19)11-20)8-18-4-6-23-7-5-18/h2-3,13-14,20H,4-12H2,1H3/t13-,14-/m1/s1
• InChIKey: YATNKCNXHBCOKP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5412973
• LogD (pH = 7.4): -0.13616553
• Log P: 0.028081194
• 摩尔折射率: 94.1162 cm^3
• 极化性: 36.06495 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.29
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6