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

• ChemBase编号: 387085
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C19H28N2O4/c1-24-18-4-2-3-15(9-18)10-19(23)21-12-16(17(13-21)14-22)11-20-5-7-25-8-6-20/h2-4,9,16-17,22H,5-8,10-14H2,1H3/t16-,17-/m1/s1
• InChIKey: CLHRSZZPFYZDHS-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7236983
• LogD (pH = 7.4): -0.26408422
• Log P: -0.07052222
• 摩尔折射率: 96.3897 cm^3
• 极化性: 37.541622 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: -0.08
• LOG S: -2.98
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6