6-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 349452
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1(c2nc(C(=O)N(C)C)cnc2)C[C@@H]([C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C16H27N5O/c1-6-7-12-10-21(11-14(12)19(2)3)15-9-17-8-13(18-15)16(22)20(4)5/h8-9,12,14H,6-7,10-11H2,1-5H3/t12-,14-/m0/s1
• InChIKey: ZENHSKIPGPRNKF-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[(3R*,4S*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]-N,N-dimethyl-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0545144
• LogD (pH = 7.4): -0.60559994
• Log P: 1.2595524
• 摩尔折射率: 89.1902 cm^3
• 极化性: 33.5734 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.08
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5