3-(3-methylbutyl)-8-(oxolan-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 552594
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: C1(=O)N(CC2(O1)CCN(CC1COCC1)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)CC1COCC1)C
• InChI: InChI=1S/C17H30N2O3/c1-14(2)3-7-19-13-17(22-16(19)20)5-8-18(9-6-17)11-15-4-10-21-12-15/h14-15H,3-13H2,1-2H3
• InChIKey: WLNBGHRZSQTEML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-8-(oxolan-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(3-methylbutyl)-8-(oxolan-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-(tetrahydrofuran-3-ylmethyl)-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): -1.9124037
• LogD (pH = 7.4): -0.55248046
• Log P: 1.4450978
• 摩尔折射率: 86.2705 cm^3
• 极化性: 33.981834 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.59
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5