6-[(3R,5S)-3,5-bis(hydroxymethyl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 633297
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1C[C@H](C[C@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CO)CN(C1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H23N3O4/c23-9-12-5-13(10-24)8-22(7-12)19-20-16-11-26-17-4-2-1-3-14(17)6-15(16)18(25)21-19/h1-4,12-13,23-24H,5-11H2,(H,20,21,25)/t12-,13+
• InChIKey: XQESGNVRLWXKDZ-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,5S)-3,5-bis(hydroxymethyl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-[(3R,5S)-3,5-bis(hydroxymethyl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-[(3R*,5S*)-3,5-bis(hydroxymethyl)piperidin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.976846
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.02266962
• LogD (pH = 7.4): 0.023223398
• Log P: 0.03418232
• 摩尔折射率: 97.5806 cm^3
• 极化性: 36.862473 Å^3
• 极化表面积: 94.39 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: 5
• 质子供体: 3
• Log P: 0.18
• LOG S: -3.27
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 3