(3S,4S)-4-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)-1-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 749578
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1Nc1nc(C)nc2c1Cc1ccccc1OC2)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-12(2)24-9-16(18(25)10-24)23-20-15-8-14-6-4-5-7-19(14)26-11-17(15)21-13(3)22-20/h4-7,12,16,18,25H,8-11H2,1-3H3,(H,21,22,23)/t16-,18-/m0/s1
• InChIKey: LMNPCHZHWNPLTQ-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177719
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13958761
• LogD (pH = 7.4): 1.6795626
• Log P: 2.5526145
• 摩尔折射率: 102.937 cm^3
• 极化性: 38.889103 Å^3
• 极化表面积: 70.51 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: 2.15
• LOG S: -3.72
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 3