[(3R,4R)-1-[4-(hydroxymethyl)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 407166
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)c2ccc(cc2)CO)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C18H26N2O4/c21-12-14-1-3-15(4-2-14)18(23)20-10-16(17(11-20)13-22)9-19-5-7-24-8-6-19/h1-4,16-17,21-22H,5-13H2/t16-,17-/m1/s1
• InChIKey: IMUCEBGHUJMZED-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[4-(hydroxymethyl)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[4-(hydroxymethyl)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[4-(hydroxymethyl)benzoyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.7781925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2940233
• LogD (pH = 7.4): -0.84675616
• Log P: -0.6603661
• 摩尔折射率: 92.691 cm^3
• 极化性: 35.431076 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: -2.18
• LOG S: -1.09
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5