8-[(3-fluorophenyl)methyl]-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 622585
• 分子式: C22H34FN3O2
• 平均质量: 391.5226632
• 单一同位素质量: 391.26350556
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(F)ccc1)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)Cc1cccc(c1)F)C)C
• InChI: InChI=1S/C22H34FN3O2/c1-18(2)15-24(3)10-5-11-26-17-22(28-21(26)27)8-12-25(13-9-22)16-19-6-4-7-20(23)14-19/h4,6-7,14,18H,5,8-13,15-17H2,1-3H3
• InChIKey: NEDSGGXKTRQEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-fluorophenyl)methyl]-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3-fluorophenyl)methyl]-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-fluorobenzyl)-3-{3-[isobutyl(methyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8372793
• LogD (pH = 7.4): -0.21280321
• Log P: 3.0054874
• 摩尔折射率: 110.7123 cm^3
• 极化性: 42.93984 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.32
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8