N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 467488
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C[C@@H]([C@H](C1)CCC)NC(=O)CCc1nccnc1)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCc1cnccn1)C1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-2-3-15-13-23(17-6-10-25-11-7-17)14-18(15)22-19(24)5-4-16-12-20-8-9-21-16/h8-9,12,15,17-18H,2-7,10-11,13-14H2,1H3,(H,22,24)/t15-,18-/m0/s1
• InChIKey: OWSUHPPIMLFSCQ-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-3-(pyrazin-2-yl)propanamide
• 别名: N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.369909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.174382
• LogD (pH = 7.4): -1.8790472
• Log P: 0.2073607
• 摩尔折射率: 96.6275 cm^3
• 极化性: 38.12962 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.19
• LOG S: -3.6
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7