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

• ChemBase编号: 691654
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: C1(=O)N(CC2(O1)CCN(CC1COCC1)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)CC1COCC1
• InChI: InChI=1S/C18H32N2O3/c1-2-3-4-5-9-20-15-18(23-17(20)21)7-10-19(11-8-18)13-16-6-12-22-14-16/h16H,2-15H2,1H3
• InChIKey: OLCCAPPMLYKQEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-(oxolan-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(oxolan-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-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): -1.3102854
• LogD (pH = 7.4): 0.049637794
• Log P: 2.0472162
• 摩尔折射率: 90.9239 cm^3
• 极化性: 35.82035 Å^3
• 极化表面积: 42.01 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: 3.22
• LOG S: -3.31
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7