1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 703174
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C15H23N3O2/c1-10-6-12(20-16-10)7-15(19)18-8-13(11-4-5-11)14(9-18)17(2)3/h6,11,13-14H,4-5,7-9H2,1-3H3/t13-,14+/m1/s1
• InChIKey: VJTGLSMFZYRRIL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-N,N-dimethyl-1-[(3-methyl-5-isoxazolyl)acetyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.85208
• LogD (pH = 7.4): -1.2914728
• Log P: 0.38135213
• 摩尔折射率: 77.2417 cm^3
• 极化性: 29.61835 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 0.27
• LOG S: -2.76
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4