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

• ChemBase编号: 849268
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C15H25N3O2/c1-10(2)13-8-18(9-14(13)17(4)5)15(19)7-12-6-11(3)16-20-12/h6,10,13-14H,7-9H2,1-5H3/t13-,14+/m0/s1
• InChIKey: CAQSCAJOCKFSPQ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3887377
• LogD (pH = 7.4): -0.8285509
• Log P: 0.84507805
• 摩尔折射率: 79.0439 cm^3
• 极化性: 30.340557 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: 0.78
• LOG S: -1.9
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4