3-(methylsulfanyl)-N-[(1S,2R)-2-{[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino}cyclobutyl]propanamide

• ChemBase编号: 584456
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: C(=O)(N1CCC(N[C@H]2[C@@H](NC(=O)CCSC)CC2)CC1)c1nccnc1
• Canonical SMILES: CSCCC(=O)N[C@H]1CC[C@H]1NC1CCN(CC1)C(=O)c1nccnc1
• InChI: InChI=1S/C18H27N5O2S/c1-26-11-6-17(24)22-15-3-2-14(15)21-13-4-9-23(10-5-13)18(25)16-12-19-7-8-20-16/h7-8,12-15,21H,2-6,9-11H2,1H3,(H,22,24)/t14-,15+/m1/s1
• InChIKey: VTRUWSPZHCLXQZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)-N-[(1S,2R)-2-{[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino}cyclobutyl]propanamide
• IUPAC传统名: 3-(methylsulfanyl)-N-[(1S,2R)-2-{[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino}cyclobutyl]propanamide
• 别名: 3-(methylthio)-N-((1S*,2R*)-2-{[1-(2-pyrazinylcarbonyl)-4-piperidinyl]amino}cyclobutyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.282209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7185638
• LogD (pH = 7.4): -2.7230384
• Log P: -0.5291604
• 摩尔折射率: 101.7566 cm^3
• 极化性: 39.680225 Å^3
• 极化表面积: 87.22 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: 2
• Log P: -1.39
• LOG S: -2.08
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7