4-[4-(cyclohexylmethyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 680639
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: c12c(ncn(c1=O)CC1CCCCC1)sc1c2CCC(C1)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CC1CCCCC1
• InChI: InChI=1S/C23H32N4O2S/c28-16-25-9-4-10-26(12-11-25)18-7-8-19-20(13-18)30-22-21(19)23(29)27(15-24-22)14-17-5-2-1-3-6-17/h15-18H,1-14H2
• InChIKey: YSSUDJJNWTXJMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclohexylmethyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl]-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-[4-(cyclohexylmethyl)-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl]-1,4-diazepane-1-carbaldehyde
• 别名: 4-[3-(cyclohexylmethyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-7-yl]-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5441347
• LogD (pH = 7.4): 2.30724
• Log P: 3.0011356
• 摩尔折射率: 121.276 cm^3
• 极化性: 45.373253 Å^3
• 极化表面积: 56.22 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: 2.47
• LOG S: -2.48
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3