6-({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)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: 852211
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C20H25N3O3/c1-23(12-20(13-24)8-4-5-9-20)19-21-16-11-26-17-7-3-2-6-14(17)10-15(16)18(25)22-19/h2-3,6-7,24H,4-5,8-13H2,1H3,(H,21,22,25)
• InChIKey: QOBGMRIQXZIWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)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-({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)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-[{[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.983432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9350196
• LogD (pH = 7.4): 1.9999151
• Log P: 2.0110586
• 摩尔折射率: 100.1524 cm^3
• 极化性: 38.055958 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.9
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4