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

• ChemBase编号: 448177
• 分子式: C19H35N3O2S
• 平均质量: 369.5651
• 单一同位素质量: 369.24499838
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCSC1)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C1CSCC1)C)C
• InChI: InChI=1S/C19H35N3O2S/c1-16(2)13-20(3)8-4-9-22-15-19(24-18(22)23)6-10-21(11-7-19)17-5-12-25-14-17/h16-17H,4-15H2,1-3H3
• InChIKey: XYRJNPDSELETSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(thiolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(thiolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(methyl)amino]propyl}-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): -4.8408318
• LogD (pH = 7.4): -2.3339067
• Log P: 1.7751054
• 摩尔折射率: 105.625 cm^3
• 极化性: 41.552666 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.47
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7