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

• ChemBase编号: 819207
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(N2C[C@@H]([C@H](C2)O)OC(C)C)c2c(nc(n1)C)COc1c(C2)cccc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C20H25N3O3/c1-12(2)26-19-10-23(9-17(19)24)20-15-8-14-6-4-5-7-18(14)25-11-16(15)21-13(3)22-20/h4-7,12,17,19,24H,8-11H2,1-3H3/t17-,19-/m0/s1
• InChIKey: GLMBRTRUWMTMKD-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-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}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-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: (3S*,4S*)-4-isopropoxy-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: 13.773342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.023683
• LogD (pH = 7.4): 3.0777376
• Log P: 3.0784726
• 摩尔折射率: 100.1962 cm^3
• 极化性: 38.062454 Å^3
• 极化表面积: 67.71 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: 1
• Log P: 1.24
• LOG S: -3.96
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3