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

• ChemBase编号: 583044
• 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)C1CN(CCC1)C)CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)C1CCCN(C1)C)CC
• InChI: InChI=1S/C20H35N3O3/c1-4-16(5-2)13-23-15-20(26-19(23)25)8-11-22(12-9-20)18(24)17-7-6-10-21(3)14-17/h16-17H,4-15H2,1-3H3
• InChIKey: VKKIDTPQLSZOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-8-(1-methylpiperidine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-ethylbutyl)-8-(1-methylpiperidine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-[(1-methylpiperidin-3-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: 0
• LogD (pH = 5.5): -1.4116704
• LogD (pH = 7.4): 0.1527148
• Log P: 1.818273
• 摩尔折射率: 102.0443 cm^3
• 极化性: 40.024403 Å^3
• 极化表面积: 53.09 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: 3.08
• LOG S: -4.5
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5