N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 372365
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H19FN4O/c18-12-6-13(19-7-12)8-20-17-14-5-11-3-1-2-4-16(11)23-9-15(14)21-10-22-17/h1-4,10,12-13,19H,5-9H2,(H,20,21,22)/t12-,13-/m0/s1
• InChIKey: DQEUMTBRLBNBPL-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.468716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2622049
• LogD (pH = 7.4): 0.2882069
• Log P: 1.7283484
• 摩尔折射率: 87.0238 cm^3
• 极化性: 32.5229 Å^3
• 极化表面积: 59.07 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.19
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 3