(2R)-2-amino-1-[2-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(ethylsulfanyl)propan-1-one

• ChemBase编号: 493937
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: c12n(nc(c1)CN1CC=CC1)CCCN(C(=O)[C@@H](N)CSCC)C2
• Canonical SMILES: CCSC[C@@H](C(=O)N1CCCn2c(C1)cc(n2)CN1CC=CC1)N
• InChI: InChI=1S/C17H27N5OS/c1-2-24-13-16(18)17(23)21-8-5-9-22-15(12-21)10-14(19-22)11-20-6-3-4-7-20/h3-4,10,16H,2,5-9,11-13,18H2,1H3/t16-/m0/s1
• InChIKey: DWCKYMPWCAXAFU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-[2-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(ethylsulfanyl)propan-1-one
• IUPAC传统名: (2R)-2-amino-1-[2-(2,5-dihydropyrrol-1-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(ethylsulfanyl)propan-1-one
• 别名: (2R)-1-[2-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-3-(ethylthio)-1-oxo-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.560447
• LogD (pH = 7.4): -0.72762156
• Log P: 0.089617856
• 摩尔折射率: 111.948 cm^3
• 极化性: 38.536083 Å^3
• 极化表面积: 67.39 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: 0.74
• LOG S: -2.38
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6