1,3-dimethyl-2,4-dioxo-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

• ChemBase编号: 613136
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: n1(c(=O)n(c2c(c1=O)cc(S(=O)(=O)N[C@@H]1[C@H](NC(C)C)CC1)cc2)C)C
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NS(=O)(=O)c1ccc2c(c1)c(=O)n(c(=O)n2C)C)C
• InChI: InChI=1S/C17H24N4O4S/c1-10(2)18-13-6-7-14(13)19-26(24,25)11-5-8-15-12(9-11)16(22)21(4)17(23)20(15)3/h5,8-10,13-14,18-19H,6-7H2,1-4H3/t13-,14+/m1/s1
• InChIKey: PHKXFWBLAJCTAM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,4-dioxo-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
• IUPAC传统名: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonamide
• 别名: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6-quinazolinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.962121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.486651
• LogD (pH = 7.4): -1.1023245
• Log P: 0.25193948
• 摩尔折射率: 97.6165 cm^3
• 极化性: 38.18702 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 1.09
• LOG S: -2.9
• 极化表面积: 102.2 Å^2
• 可自由旋转的化学键: 4