6-{[3-(4-hydroxypiperidin-1-yl)propyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 819097
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C20H26N4O3/c25-15-6-10-24(11-7-15)9-3-8-21-20-22-17-13-27-18-5-2-1-4-14(18)12-16(17)19(26)23-20/h1-2,4-5,15,25H,3,6-13H2,(H2,21,22,23,26)
• InChIKey: CWSGKCSOVGNUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(4-hydroxypiperidin-1-yl)propyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-{[3-(4-hydroxypiperidin-1-yl)propyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-{[3-(4-hydroxypiperidin-1-yl)propyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.771509
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8895826
• LogD (pH = 7.4): -1.3124714
• Log P: -0.19581729
• 摩尔折射率: 104.1497 cm^3
• 极化性: 39.58465 Å^3
• 极化表面积: 86.19 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: 3
• Log P: 1.17
• LOG S: -2.9
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 5