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

• ChemBase编号: 629904
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)Cc2cc(ccc2)C)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C19H28N2O2/c1-15-5-4-6-16(9-15)10-19(23)21-12-17(18(13-21)14-22)11-20-7-2-3-8-20/h4-6,9,17-18,22H,2-3,7-8,10-14H2,1H3/t17-,18-/m1/s1
• InChIKey: NUAKRRRQKKTGMF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
• 别名: [(3R*,4R*)-1-[(3-methylphenyl)acetyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.143969
• LogD (pH = 7.4): -0.8125797
• Log P: 1.2248683
• 摩尔折射率: 93.4342 cm^3
• 极化性: 36.087143 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.84
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5