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

• ChemBase编号: 767933
• 分子式: C18H33N3O2S
• 平均质量: 355.53852
• 单一同位素质量: 355.22934831
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCSC1)CCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCN1CC2(OC1=O)CCN(CC2)C1CSCC1)C)C
• InChI: InChI=1S/C18H33N3O2S/c1-15(2)12-19(3)9-10-21-14-18(23-17(21)22)5-7-20(8-6-18)16-4-11-24-13-16/h15-16H,4-14H2,1-3H3
• InChIKey: LAXWRDDXIUTTFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[methyl(2-methylpropyl)amino]ethyl}-8-(thiolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[methyl(2-methylpropyl)amino]ethyl}-8-(thiolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[isobutyl(methyl)amino]ethyl}-8-(tetrahydro-3-thienyl)-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): -4.7415514
• LogD (pH = 7.4): -1.6427863
• Log P: 1.7151456
• 摩尔折射率: 100.7596 cm^3
• 极化性: 39.711674 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.18
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6