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

• ChemBase编号: 729160
• 分子式: C27H38N4O2S
• 平均质量: 482.68122
• 单一同位素质量: 482.27154748
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(NCCC2=CC[C@@H]3C([C@H]2C3)(C)C)CCC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCCC(CC1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C27H38N4O2S/c1-18-23-10-9-22(34(4,32)33)17-25(23)30-26(29-18)31-14-5-6-21(12-15-31)28-13-11-19-7-8-20-16-24(19)27(20,2)3/h7,9-10,17,20-21,24,28H,5-6,8,11-16H2,1-4H3/t20-,21?,24-/m0/s1
• InChIKey: RNZNYEFCOOVGIZ-ARGHZKTBSA-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)azepan-4-amine
• 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)azepan-4-amine
• 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]-4-azepanamine

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43642554
• LogD (pH = 7.4): 0.7449641
• Log P: 3.6728206
• 摩尔折射率: 139.5619 cm^3
• 极化性: 55.350304 Å^3
• 极化表面积: 75.19 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: 4.71
• LOG S: -6.3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5