N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 564337
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: c1(N2C(C(=O)NCCC3=CC[C@@H]4C([C@H]3C4)(C)C)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H34N4O3S/c1-16-20-10-9-19(34(4,32)33)15-22(20)29-25(28-16)30-13-5-6-23(30)24(31)27-12-11-17-7-8-18-14-21(17)26(18,2)3/h7,9-10,15,18,21,23H,5-6,8,11-14H2,1-4H3,(H,27,31)/t18-,21-,23?/m0/s1
• InChIKey: KIKQHXKQCVNBPR-FJOSRBEHSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.943085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0240643
• LogD (pH = 7.4): 3.024169
• Log P: 3.0241702
• 摩尔折射率: 134.8507 cm^3
• 极化性: 53.17854 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.62
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5