1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[(3-fluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 764936
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: N1(C2CC3(OCC2)CCOCC3)CCN(Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C21H31FN2O2/c22-19-4-1-3-18(15-19)17-23-8-2-9-24(11-10-23)20-5-12-26-21(16-20)6-13-25-14-7-21/h1,3-4,15,20H,2,5-14,16-17H2
• InChIKey: OMUNNUYOAYIBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[(3-fluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[(3-fluorophenyl)methyl]-1,4-diazepane
• 别名: 1-(1,9-dioxaspiro[5.5]undec-4-yl)-4-(3-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7420374
• LogD (pH = 7.4): -0.7652191
• Log P: 1.8105648
• 摩尔折射率: 102.5732 cm^3
• 极化性: 39.8512 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 3.92
• LOG S: -3.42
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3