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

• ChemBase编号: 542896
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(N2C(C(=O)NCC3C4C5(CC5)C(C=C4)C3)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C24H28N4O/c1-15-18-5-2-3-6-20(18)27-23(26-15)28-12-4-7-21(28)22(29)25-14-16-13-17-8-9-19(16)24(17)10-11-24/h2-3,5-6,8-9,16-17,19,21H,4,7,10-14H2,1H3,(H,25,29)
• InChIKey: CEAHAJRYWHCFPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(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-(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-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: 15.407522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3656256
• LogD (pH = 7.4): 3.3967664
• Log P: 3.3971786
• 摩尔折射率: 114.6335 cm^3
• 极化性: 44.63753 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.54
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4