(3S,4R)-N,N-dimethyl-1-(3-phenyl-1,2-oxazole-4-carbonyl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 459062
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CCC)N(C)C)c(noc1)c1ccccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-4-8-15-11-22(12-17(15)21(2)3)19(23)16-13-24-20-18(16)14-9-6-5-7-10-14/h5-7,9-10,13,15,17H,4,8,11-12H2,1-3H3/t15-,17-/m1/s1
• InChIKey: UFDAJPQNEQKMOB-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(3-phenyl-1,2-oxazole-4-carbonyl)-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-(3-phenyl-1,2-oxazole-4-carbonyl)-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(3-phenyl-4-isoxazolyl)carbonyl]-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22223912
• LogD (pH = 7.4): 1.3459162
• Log P: 3.0041666
• 摩尔折射率: 95.3401 cm^3
• 极化性: 37.48107 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.27
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5