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

• ChemBase编号: 361680
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: C12(C3C=CC2CC3CNC2CCN(c3nc4c(c(n3)C)ccc(S(=O)(=O)C)c4)CC2)CC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCC(CC1)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C25H32N4O2S/c1-16-21-5-4-20(32(2,30)31)14-23(21)28-24(27-16)29-11-7-19(8-12-29)26-15-17-13-18-3-6-22(17)25(18)9-10-25/h3-6,14,17-19,22,26H,7-13,15H2,1-2H3
• InChIKey: WKYXGPBVYKMLOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}piperidin-4-amine
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}piperidin-4-amine
• 别名: 1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-4-piperidinamine

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): -0.86958534
• LogD (pH = 7.4): -0.64322776
• Log P: 2.368775
• 摩尔折射率: 128.7037 cm^3
• 极化性: 50.930492 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.7
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4