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

• ChemBase编号: 626001
• 分子式: C21H39N3O3
• 平均质量: 381.55266
• 单一同位素质量: 381.29914212
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCCCCCC1)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C1CCCCCCC1)C
• InChI: InChI=1S/C21H39N3O3/c1-22(16-17-26-2)14-15-24-18-21(27-20(24)25)10-12-23(13-11-21)19-8-6-4-3-5-7-9-19/h19H,3-18H2,1-2H3
• InChIKey: PWZYVPZTMZQETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclooctyl-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-cyclooctyl-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-cyclooctyl-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5427485
• LogD (pH = 7.4): -0.865198
• Log P: 2.4754817
• 摩尔折射率: 108.5334 cm^3
• 极化性: 42.867687 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.6
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7