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

• ChemBase编号: 617518
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1N(C)CCCC1)CC2)CCc1ccccc1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O3/c1-23-13-6-5-9-19(23)20(26)24-15-11-22(12-16-24)17-25(21(27)28-22)14-10-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3
• InChIKey: FGWGEDUBMZFSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methylpiperidine-2-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-methylpiperidine-2-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-methylpiperidin-2-yl)carbonyl]-3-(2-phenylethyl)-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): -0.42563337
• LogD (pH = 7.4): 1.3344784
• Log P: 2.0092545
• 摩尔折射率: 108.2097 cm^3
• 极化性: 42.24499 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.44
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4