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

• ChemBase编号: 336298
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C(=O)CCc2occc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1ccco1
• InChI: InChI=1S/C17H26N2O4/c20-13-15-12-19(17(21)4-3-16-2-1-7-23-16)11-14(15)10-18-5-8-22-9-6-18/h1-2,7,14-15,20H,3-6,8-13H2/t14-,15-/m1/s1
• InChIKey: GERKDTCHXIJAHU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-[3-(2-furyl)propanoyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2171192
• LogD (pH = 7.4): -0.7575051
• Log P: -0.5639431
• 摩尔折射率: 87.0724 cm^3
• 极化性: 33.75419 Å^3
• 极化表面积: 66.15 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: -0.32
• LOG S: -2.59
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6