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

• ChemBase编号: 470961
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: C12(C3C=CC2CC3CNC(=O)C2CCN(c3nc4c(c(n3)C)ccc(c4)OC)CC2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C26H32N4O2/c1-16-21-5-4-20(32-2)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: PURWBCKIYZZUCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-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-methoxy-4-methylquinazolin-2-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}piperidine-4-carboxamide
• 别名: 1-(7-methoxy-4-methyl-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: 15.516864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0336003
• LogD (pH = 7.4): 3.2140021
• Log P: 3.216881
• 摩尔折射率: 126.1077 cm^3
• 极化性: 48.984425 Å^3
• 极化表面积: 67.35 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: 3.89
• LOG S: -6.65
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4