N-[(3S,4R)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 328337
• 分子式: C18H31N5O2S
• 平均质量: 381.53604
• 单一同位素质量: 381.21984626
• SMILES: n1c(N2C[C@@H](NS(=O)(=O)C)[C@@H](C2)CCC)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C18H31N5O2S/c1-5-8-13-11-23(12-16(13)21-26(4,24)25)17-14-9-6-7-10-15(14)19-18(20-17)22(2)3/h13,16,21H,5-12H2,1-4H3/t13-,16-/m1/s1
• InChIKey: ZOEVZVUAKWQYQO-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4-propylpyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.503222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1861914
• LogD (pH = 7.4): 2.4879723
• Log P: 2.6988013
• 摩尔折射率: 106.077 cm^3
• 极化性: 40.31953 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.0
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5