(3R,4S)-4-cyclopropyl-1-(5-ethyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 528141
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: N1(C(=O)c2noc(c2)CC)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCc1onc(c1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C13H19N3O2/c1-2-9-5-12(15-18-9)13(17)16-6-10(8-3-4-8)11(14)7-16/h5,8,10-11H,2-4,6-7,14H2,1H3/t10-,11+/m1/s1
• InChIKey: GZACISKAHOZECY-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(5-ethyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(5-ethyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(5-ethyl-3-isoxazolyl)carbonyl]-3-pyrrolidinamine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.63
• LOG S: -1.79
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.3368497
• LogD (pH = 7.4): -1.3323294
• Log P: 0.64212114
• 摩尔折射率: 67.9537 cm^3
• 极化性: 25.751247 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3