3-methyl-8-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 848834
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1oc(cc1)CN1CCC(CC1)C)CC2)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H29N3O4/c1-15-5-9-22(10-6-15)13-16-3-4-17(26-16)18(24)23-11-7-20(8-12-23)14-21(2)19(25)27-20/h3-4,15H,5-14H2,1-2H3
• InChIKey: BBESYKFKHWLXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{5-[(4-methylpiperidin-1-yl)methyl]-2-furoyl}-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): -1.4701743
• LogD (pH = 7.4): 0.28866187
• Log P: 0.9555034
• 摩尔折射率: 101.698 cm^3
• 极化性: 38.94077 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.37
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3