1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one

• ChemBase编号: 376719
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O4/c1-12-2-5-16(25-12)14-9-21(10-15(14)20)19(22)7-4-13-3-6-17-18(8-13)24-11-23-17/h2-3,5-6,8,14-15H,4,7,9-11,20H2,1H3/t14-,15-/m0/s1
• InChIKey: DFJXMXDDLBHNEZ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(2H-1,3-benzodioxol-5-yl)propan-1-one
• 别名: (3R*,4S*)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3770216
• LogD (pH = 7.4): 0.09297449
• Log P: 1.448531
• 摩尔折射率: 91.7107 cm^3
• 极化性: 35.927284 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.79
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4