N-[(3R,4S)-1-(3-methylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(morpholin-4-yl)acetamide

• ChemBase编号: 730123
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(c2nccnc2C)C[C@@H]([C@H](C1)NC(=O)CN1CCOCC1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CN1CCOCC1)c1nccnc1C)C
• InChI: InChI=1S/C18H29N5O2/c1-13(2)15-10-23(18-14(3)19-4-5-20-18)11-16(15)21-17(24)12-22-6-8-25-9-7-22/h4-5,13,15-16H,6-12H2,1-3H3,(H,21,24)/t15-,16+/m1/s1
• InChIKey: DRPYOZWIUNNGSY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-methylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(morpholin-4-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(3-methylpyrazin-2-yl)pyrrolidin-3-yl]-2-(morpholin-4-yl)acetamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(3-methyl-2-pyrazinyl)-3-pyrrolidinyl]-2-(4-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.150797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.014643409
• LogD (pH = 7.4): 0.22172351
• Log P: 0.22574654
• 摩尔折射率: 97.1075 cm^3
• 极化性: 37.364384 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.46
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5