6-{[(1s,4s)-4-aminocyclohexyl]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: 325432
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)Nc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H22N4O2/c19-12-5-7-13(8-6-12)20-18-21-15-10-24-16-4-2-1-3-11(16)9-14(15)17(23)22-18/h1-4,12-13H,5-10,19H2,(H2,20,21,22,23)/t12-,13+
• InChIKey: ZCBAAXPQSFPLRN-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1s,4s)-4-aminocyclohexyl]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-{[(1s,4s)-4-aminocyclohexyl]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-[(cis-4-aminocyclohexyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.983219
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7672997
• LogD (pH = 7.4): -0.95022887
• Log P: 0.47035375
• 摩尔折射率: 91.8821 cm^3
• 极化性: 35.273823 Å^3
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.79
• LOG S: -3.11
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 2