2-(dimethylamino)-N-[(3R,4S)-4-propyl-1-(trimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 649777
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(N2C[C@H](NC(=O)CN(C)C)[C@H](C2)CCC)c(c(nc(n1)C)C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN(C)C)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C18H31N5O/c1-7-8-15-9-23(10-16(15)21-17(24)11-22(5)6)18-12(2)13(3)19-14(4)20-18/h15-16H,7-11H2,1-6H3,(H,21,24)/t15-,16-/m0/s1
• InChIKey: BWMPGBXERSWUJH-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(3R,4S)-4-propyl-1-(trimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(3R,4S)-4-propyl-1-(trimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-[(3R*,4S*)-4-propyl-1-(2,5,6-trimethyl-4-pyrimidinyl)-3-pyrrolidinyl]glycinamide

理论计算性质

JChem

• Acid pKa: 15.373584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92801577
• LogD (pH = 7.4): 1.8895634
• Log P: 2.334999
• 摩尔折射率: 98.7291 cm^3
• 极化性: 37.23083 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.82
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6