N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonamide

• ChemBase编号: 608411
• 分子式: C23H29ClN4O3S
• 平均质量: 477.01936
• 单一同位素质量: 476.16488949
• SMILES: [C@]12(C([C@@H](CC1=O)CC2)(C)C)CS(=O)(=O)NCc1nc(c2c(n1)ccc(c2)Cl)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(nc(n2)CNS(=O)(=O)C[C@]12CC[C@@H](C2(C)C)CC1=O)N1CCCC1
• InChI: InChI=1S/C23H29ClN4O3S/c1-22(2)15-7-8-23(22,19(29)11-15)14-32(30,31)25-13-20-26-18-6-5-16(24)12-17(18)21(27-20)28-9-3-4-10-28/h5-6,12,15,25H,3-4,7-11,13-14H2,1-2H3/t15-,23-/m1/s1
• InChIKey: FKSCHLANYGTLMQ-IQMFZBJNSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonamide
• IUPAC传统名: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonamide
• 别名: N-{[6-chloro-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonamide

理论计算性质

JChem

• LogD (pH = 7.4): 4.3465333
• Log P: 4.3724995
• 摩尔折射率: 125.0465 cm^3
• 极化性: 49.886314 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.569266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.3711467

Provided by Chembridge

• Log P: 3.94
• LOG S: -6.2
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1