(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 670835
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(cc(o1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C22H26N4O/c1-16-7-9-17(10-8-16)19-14-26(15-22(19)25(2)3)13-18-12-21(24-27-18)20-6-4-5-11-23-20/h4-12,19,22H,13-15H2,1-3H3/t19-,22+/m0/s1
• InChIKey: KCABPHMIZONEAD-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.072698906
• LogD (pH = 7.4): 1.4206752
• Log P: 3.493838
• 摩尔折射率: 108.2938 cm^3
• 极化性: 42.913467 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.16
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5