N-[(3S,4R)-1-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 753604
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)Cn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H24N4O4S/c1-12(2)14-8-21(9-16(14)20-27(3,25)26)17(23)10-22-11-19-15-7-5-4-6-13(15)18(22)24/h4-7,11-12,14,16,20H,8-10H2,1-3H3/t14-,16+/m0/s1
• InChIKey: PMPFNEHHWHYMGU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(4-oxoquinazolin-3(4H)-yl)acetyl]pyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.402135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25831845
• LogD (pH = 7.4): -0.25757152
• Log P: -0.25717452
• 摩尔折射率: 102.6235 cm^3
• 极化性: 39.26711 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.61
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 4