(3S,4S)-1-{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: 422300
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(c2c3Cc4c(OCc3ncn2)cccc4)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C19H23N3O3/c1-12(2)25-18-9-22(8-16(18)23)19-14-7-13-5-3-4-6-17(13)24-10-15(14)20-11-21-19/h3-6,11-12,16,18,23H,7-10H2,1-2H3/t16-,18-/m0/s1
• InChIKey: KDCNKKFRZVCMON-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{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-{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*)-1-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-4-isopropoxypyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.773343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4976397
• LogD (pH = 7.4): 2.5033007
• Log P: 2.5033734
• 摩尔折射率: 95.5718 cm^3
• 极化性: 36.299988 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: 0.95
• LOG S: -3.61
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3