1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}piperidine-4-carboxamide

• ChemBase编号: 372376
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: C12(C3C=CC2CC3CNC(=O)C2CCN(c3nc4c(c(n3)C)ccc(S(=O)(=O)C)c4)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C26H32N4O3S/c1-16-21-5-4-20(34(2,32)33)14-23(21)29-25(28-16)30-11-7-17(8-12-30)24(31)27-15-18-13-19-3-6-22(18)26(19)9-10-26/h3-6,14,17-19,22H,7-13,15H2,1-2H3,(H,27,31)
• InChIKey: UBUBDVWJFMUVBL-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-6-ylmethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}piperidine-4-carboxamide
• 别名: 1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.473333
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2147186
• LogD (pH = 7.4): 2.214859
• Log P: 2.2148607
• 摩尔折射率: 133.6481 cm^3
• 极化性: 52.45093 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: 2.33
• LOG S: -6.43
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4