(1S,9S)-11-{[6-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 522369
• 分子式: C24H26ClN5O2
• 平均质量: 451.94854
• 单一同位素质量: 451.17750278
• SMILES: n12c([C@@H]3CN(Cc4nc(c5c(n4)ccc(c5)Cl)N4CCOCC4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc2c(c1)c(nc(n2)CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N1CCOCC1
• InChI: InChI=1S/C24H26ClN5O2/c25-18-4-5-20-19(11-18)24(29-6-8-32-9-7-29)27-22(26-20)15-28-12-16-10-17(14-28)21-2-1-3-23(31)30(21)13-16/h1-5,11,16-17H,6-10,12-15H2
• InChIKey: AAOGTTPIMIRXDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{[6-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-{[6-chloro-4-(morpholin-4-yl)quinazolin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-{[6-chloro-4-(4-morpholinyl)-2-quinazolinyl]methyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6992383
• LogD (pH = 7.4): 2.9446962
• Log P: 3.0485287
• 摩尔折射率: 127.7102 cm^3
• 极化性: 48.541283 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.52
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3