2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]naphthalen-1-ol

• ChemBase编号: 618964
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)c2c(c3c(cc2)cccc3)O)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc2c(c1O)cccc2
• InChI: InChI=1S/C21H26N2O4/c24-14-17-13-23(12-16(17)11-22-7-9-27-10-8-22)21(26)19-6-5-15-3-1-2-4-18(15)20(19)25/h1-6,16-17,24-25H,7-14H2/t16-,17-/m1/s1
• InChIKey: JXDNWFPXWWUPLD-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]naphthalen-1-ol
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]naphthalen-1-ol
• 别名: 2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]carbonyl}-1-naphthol

理论计算性质

JChem

• Acid pKa: 7.869063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1626667
• LogD (pH = 7.4): 1.1222503
• Log P: 1.0270727
• 摩尔折射率: 104.3062 cm^3
• 极化性: 41.06566 Å^3
• 极化表面积: 73.24 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: 2
• Log P: 0.23
• LOG S: -2.83
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 4