(3S,4R)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 520812
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C22H26N4O2/c1-13-6-8-16(9-7-13)18-11-26(12-19(18)25(4)5)22(27)17-10-14(2)23-21-20(17)15(3)24-28-21/h6-10,18-19H,11-12H2,1-5H3/t18-,19+/m0/s1
• InChIKey: IHOJTVWXLJATNR-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.74935824
• LogD (pH = 7.4): 0.9940072
• Log P: 2.1605868
• 摩尔折射率: 109.8165 cm^3
• 极化性: 41.842777 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.23
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3