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

• ChemBase编号: 434307
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCOc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C19H28N2O4/c22-15-17-14-21(13-16(17)12-20-7-10-24-11-8-20)19(23)6-9-25-18-4-2-1-3-5-18/h1-5,16-17,22H,6-15H2/t16-,17-/m1/s1
• InChIKey: ZZGLSPZEBFKPEL-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]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
• 别名: [(3R*,4R*)-4-(4-morpholinylmethyl)-1-(3-phenoxypropanoyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6464505
• LogD (pH = 7.4): -0.18683647
• Log P: 0.0067255353
• 摩尔折射率: 95.8661 cm^3
• 极化性: 37.54536 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.23
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7