1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethan-1-one

• ChemBase编号: 726137
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)Cc2c(O)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C19H28N2O3/c22-14-17-13-21(12-16(17)11-20-8-4-1-5-9-20)19(24)10-15-6-2-3-7-18(15)23/h2-3,6-7,16-17,22-23H,1,4-5,8-14H2/t16-,17-/m1/s1
• InChIKey: UTIAKNVSFXDLNR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone
• 别名: 2-{2-[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.004162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4746976
• LogD (pH = 7.4): -1.0549029
• Log P: 0.1971269
• 摩尔折射率: 94.9749 cm^3
• 极化性: 36.7675 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.92
• LOG S: -1.83
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5