(3R,4S)-4-(5-methylfuran-2-yl)-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 688035
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H25N3O3/c1-14-6-7-19(26-14)16-12-23(13-17(16)21)20(24)15-4-2-3-5-18(15)22-8-10-25-11-9-22/h2-7,16-17H,8-13,21H2,1H3/t16-,17-/m0/s1
• InChIKey: YYHPOXVNRBMWAT-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(5-methylfuran-2-yl)-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(5-methylfuran-2-yl)-1-[2-(morpholin-4-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-(2-morpholin-4-ylbenzoyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5353056
• LogD (pH = 7.4): -0.065103814
• Log P: 1.2901069
• 摩尔折射率: 100.7945 cm^3
• 极化性: 38.0245 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.13
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 3