1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}piperidine-4-carboxamide

• ChemBase编号: 316565
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: C12(C3C=CC2CC3CNC(=O)C2CCN(c3nc4c(c(n3)C)cc3c(c4)CCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C28H34N4O/c1-17-23-14-19-3-2-4-20(19)15-25(23)31-27(30-17)32-11-7-18(8-12-32)26(33)29-16-21-13-22-5-6-24(21)28(22)9-10-28/h5-6,14-15,18,21-22,24H,2-4,7-13,16H2,1H3,(H,29,33)
• InChIKey: JNTCCNQSWJQQEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-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-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}piperidine-4-carboxamide
• 别名: 1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -8.02
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.2120605
• LogD (pH = 7.4): 4.379608
• Log P: 4.382238
• 摩尔折射率: 132.5257 cm^3
• 极化性: 51.119 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
• Acid pKa: 15.615291
• 质子受体: 4