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

• ChemBase编号: 394224
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCc2ccc(cc2)O)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C19H28N2O4/c22-14-17-13-21(12-16(17)11-20-7-9-25-10-8-20)19(24)6-3-15-1-4-18(23)5-2-15/h1-2,4-5,16-17,22-23H,3,6-14H2/t16-,17-/m1/s1
• InChIKey: CYTAFXSPFWRHSI-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-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{3-[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.5071745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4249977
• LogD (pH = 7.4): 0.031285048
• Log P: 0.2281524
• 摩尔折射率: 96.5084 cm^3
• 极化性: 37.47217 Å^3
• 极化表面积: 73.24 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: 2
• Log P: -0.22
• LOG S: -2.28
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6