3-hexyl-8-(4-methylpiperidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 480622
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(CCNCC1)C)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C20H35N3O3/c1-3-4-5-6-13-23-16-20(26-18(23)25)9-14-22(15-10-20)17(24)19(2)7-11-21-12-8-19/h21H,3-16H2,1-2H3
• InChIKey: SGEJPSKXWJEMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-(4-methylpiperidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(4-methylpiperidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(4-methylpiperidin-4-yl)carbonyl]-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: 1
• LogD (pH = 5.5): -1.3099916
• LogD (pH = 7.4): -0.70538956
• Log P: 1.9149277
• 摩尔折射率: 101.534 cm^3
• 极化性: 40.024403 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.37
• LOG S: -4.74
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6