2-[(3S,4R)-4-amino-1-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}pyrrolidin-3-yl]ethan-1-ol

• ChemBase编号: 594501
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(c2c3Cc4c(OCc3ncn2)cccc4)C[C@@H]([C@H](C1)N)CCO
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H22N4O2/c19-15-9-22(8-13(15)5-6-23)18-14-7-12-3-1-2-4-17(12)24-10-16(14)20-11-21-18/h1-4,11,13,15,23H,5-10,19H2/t13-,15-/m0/s1
• InChIKey: TVUOMJOBCSYNCG-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-4-amino-1-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}pyrrolidin-3-yl]ethan-1-ol
• IUPAC传统名: 2-[(3S,4R)-4-amino-1-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}pyrrolidin-3-yl]ethanol
• 别名: 2-[(3S*,4R*)-4-amino-1-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.960601
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.84323
• LogD (pH = 7.4): -0.9571214
• Log P: 1.1574905
• 摩尔折射率: 93.1597 cm^3
• 极化性: 35.284573 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 0.13
• LOG S: -1.79
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3