3-methyl-8-[3-(piperidin-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 849645
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(C3CNCCC3)ccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C20H27N3O3/c1-22-14-20(26-19(22)25)7-10-23(11-8-20)18(24)16-5-2-4-15(12-16)17-6-3-9-21-13-17/h2,4-5,12,17,21H,3,6-11,13-14H2,1H3
• InChIKey: CPDALKKFQPJKNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[3-(piperidin-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[3-(piperidin-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-(3-piperidin-3-ylbenzoyl)-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): -2.1365745
• LogD (pH = 7.4): -1.3932719
• Log P: 1.0794922
• 摩尔折射率: 99.5403 cm^3
• 极化性: 38.27315 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.67
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2