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

• ChemBase编号: 601241
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: C12(C3C=CC2CC3CNC(=O)C2CCN(c3nc(c4c(n3)cccc4)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C25H30N4O/c1-16-20-4-2-3-5-22(20)28-24(27-16)29-12-8-17(9-13-29)23(30)26-15-18-14-19-6-7-21(18)25(19)10-11-25/h2-7,17-19,21H,8-15H2,1H3,(H,26,30)
• InChIKey: MFEISVZVLZXBLP-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-6-ylmethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(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-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: 15.609086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3325872
• LogD (pH = 7.4): 3.3739972
• Log P: 3.3745522
• 摩尔折射率: 119.6445 cm^3
• 极化性: 46.482418 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: 3.5
• LOG S: -7.45
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4