(3R,4S)-4-cyclopropyl-1-[5-(methoxymethyl)furan-2-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 645600
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(=O)c2oc(cc2)COC)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C14H20N2O3/c1-18-8-10-4-5-13(19-10)14(17)16-6-11(9-2-3-9)12(15)7-16/h4-5,9,11-12H,2-3,6-8,15H2,1H3/t11-,12+/m1/s1
• InChIKey: AGPLLNMGIGONLX-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[5-(methoxymethyl)furan-2-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[5-(methoxymethyl)furan-2-carbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[5-(methoxymethyl)-2-furoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9533036
• LogD (pH = 7.4): -1.9487764
• Log P: 0.02566622
• 摩尔折射率: 71.0455 cm^3
• 极化性: 27.393751 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.63
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4