(3S)-N,N-dimethyl-1-(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 565124
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N2C[C@H](CC2)N(C)C)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CC[C@@H](C1)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-22(2)17-10-12-24(14-17)20(25)19-13-18(26-21-19)15-23(3)11-9-16-7-5-4-6-8-16/h4-8,13,17H,9-12,14-15H2,1-3H3/t17-/m0/s1
• InChIKey: ORXVQTFIJXRXCK-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• 别名: (3S)-N,N-dimethyl-1-[(5-{[methyl(2-phenylethyl)amino]methyl}isoxazol-3-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4805696
• LogD (pH = 7.4): -0.08668584
• Log P: 1.8630126
• 摩尔折射率: 104.3733 cm^3
• 极化性: 39.40685 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.95
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7