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

• ChemBase编号: 380905
• 分子式: C25H29N5OS
• 平均质量: 447.59566
• 单一同位素质量: 447.20928157
• SMILES: n12c([C@@H]3CN(Cc4nc(c5c(n4)ccc(c5)C)N4CCSCC4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc2c(c1)c(nc(n2)CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N1CCSCC1
• InChI: InChI=1S/C25H29N5OS/c1-17-5-6-21-20(11-17)25(29-7-9-32-10-8-29)27-23(26-21)16-28-13-18-12-19(15-28)22-3-2-4-24(31)30(22)14-18/h2-6,11,18-19H,7-10,12-16H2,1H3
• InChIKey: ZQZGXFJHYBVJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{[6-methyl-4-(thiomorpholin-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-methyl-4-(thiomorpholin-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-methyl-4-(4-thiomorpholinyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1317618
• LogD (pH = 7.4): 3.4580574
• Log P: 3.5882924
• 摩尔折射率: 134.2322 cm^3
• 极化性: 50.822506 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3