(3R,4S)-4-cyclopropyl-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 585374
• 分子式: C13H21N3O
• 平均质量: 235.32534
• 单一同位素质量: 235.16846231
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C13H21N3O/c1-2-10-5-11(17-15-10)6-16-7-12(9-3-4-9)13(14)8-16/h5,9,12-13H,2-4,6-8,14H2,1H3/t12-,13+/m1/s1
• InChIKey: XEMSPDBELPZRLK-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8780973
• LogD (pH = 7.4): -1.287088
• Log P: 0.9294986
• 摩尔折射率: 67.4188 cm^3
• 极化性: 26.236778 Å^3
• 极化表面积: 55.29 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: 0.74
• LOG S: -0.54
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 4