N-[(3R,4S)-1-[3-(dimethylamino)pyrazin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide

• ChemBase编号: 320496
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(c2c(nccn2)N(C)C)C[C@@H]([C@@H](NC(=O)C(OC)(C)C)C1)C(C)C
• Canonical SMILES: COC(C(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1nccnc1N(C)C)(C)C
• InChI: InChI=1S/C18H31N5O2/c1-12(2)13-10-23(16-15(22(5)6)19-8-9-20-16)11-14(13)21-17(24)18(3,4)25-7/h8-9,12-14H,10-11H2,1-7H3,(H,21,24)/t13-,14+/m1/s1
• InChIKey: FYUGSFKZHMDYIT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[3-(dimethylamino)pyrazin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-[(3R,4S)-1-[3-(dimethylamino)pyrazin-2-yl]-4-isopropylpyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• 别名: N-{(3R*,4S*)-1-[3-(dimethylamino)-2-pyrazinyl]-4-isopropyl-3-pyrrolidinyl}-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.862025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9507077
• LogD (pH = 7.4): 1.9512808
• Log P: 1.9512883
• 摩尔折射率: 100.4152 cm^3
• 极化性: 37.78218 Å^3
• 极化表面积: 70.59 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: 2.65
• LOG S: -4.01
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6