(3R)-1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}pyrrolidin-3-ol

• ChemBase编号: 735603
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H19N3O2/c1-11-18-15-10-22-16-5-3-2-4-12(16)8-14(15)17(19-11)20-7-6-13(21)9-20/h2-5,13,21H,6-10H2,1H3/t13-/m1/s1
• InChIKey: IBUMJRJBNQGWJV-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}pyrrolidin-3-ol
• 别名: (3R)-1-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3918304
• LogD (pH = 7.4): 2.4488273
• Log P: 2.4496047
• 摩尔折射率: 85.1805 cm^3
• 极化性: 31.840786 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -3.22
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1