1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}pyrrolidine-2-carboxamide

• ChemBase编号: 315119
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(N2C(C(=O)NCC3C4C5(CC5)C(C=C4)C3)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C25H30N4O3S/c1-15-19-7-6-18(33(2,31)32)13-21(19)28-24(27-15)29-11-3-4-22(29)23(30)26-14-16-12-17-5-8-20(16)25(17)9-10-25/h5-8,13,16-17,20,22H,3-4,9-12,14H2,1-2H3,(H,26,30)
• InChIKey: JOWPSBRAFBQQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}pyrrolidine-2-carboxamide
• 别名: 1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.830998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2373812
• LogD (pH = 7.4): 2.237486
• Log P: 2.237487
• 摩尔折射率: 128.6371 cm^3
• 极化性: 50.61016 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.81
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4