3-(7-fluoro-2-methylquinoline-4-carbonyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 621635
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCC2(N(CCCN(C2)C)C)CC1
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)C(=O)c1cc(C)nc2c1ccc(c2)F)C
• InChI: InChI=1S/C22H29FN4O/c1-16-13-19(18-6-5-17(23)14-20(18)24-16)21(28)27-11-7-22(8-12-27)15-25(2)9-4-10-26(22)3/h5-6,13-14H,4,7-12,15H2,1-3H3
• InChIKey: LSFSGVDEWAHWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-fluoro-2-methylquinoline-4-carbonyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3-(7-fluoro-2-methylquinoline-4-carbonyl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3863134
• LogD (pH = 7.4): -0.96919304
• Log P: 1.5606191
• 摩尔折射率: 109.9152 cm^3
• 极化性: 43.044067 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.7
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1