(3R,4S)-4-(5-methylfuran-2-yl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 756715
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(=O)N2C[C@H](c3oc(cc3)C)[C@H](C2)N)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C)C
• InChI: InChI=1S/C17H23N3O3/c1-10(2)6-12-7-16(23-19-12)17(21)20-8-13(14(18)9-20)15-5-4-11(3)22-15/h4-5,7,10,13-14H,6,8-9,18H2,1-3H3/t13-,14-/m0/s1
• InChIKey: HWCMOJOIKFIHAC-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.576795
• LogD (pH = 7.4): -0.10657168
• Log P: 1.2486038
• 摩尔折射率: 86.9789 cm^3
• 极化性: 32.861042 Å^3
• 极化表面积: 85.5 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: 0.61
• LOG S: -2.04
• 极化表面积: 85.5 Å^2
• 可自由旋转的化学键: 4