3-(dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 472994
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CCc1c(onc1C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C21H29N3O3/c1-14-18(15(2)27-22-14)10-11-21(25)24-12-19(20(13-24)23(3)4)16-6-8-17(26-5)9-7-16/h6-9,19-20H,10-13H2,1-5H3/t19-,20+/m0/s1
• InChIKey: JNCJDDUIFHHKBM-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.064125
• LogD (pH = 7.4): 0.6866592
• Log P: 1.8137518
• 摩尔折射率: 106.3257 cm^3
• 极化性: 40.527348 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.66
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6