7-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 654543
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2oc(cc2)CN2CCC(CC2)C)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C21H31N3O3/c1-16-6-11-23(12-7-16)14-17-4-5-18(27-17)19(25)24-13-9-21(15-24)8-3-10-22(2)20(21)26/h4-5,16H,3,6-15H2,1-2H3
• InChIKey: AEXQNMZEHOZKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-2-furoyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1434203
• LogD (pH = 7.4): 0.61540467
• Log P: 1.2821771
• 摩尔折射率: 105.0444 cm^3
• 极化性: 40.058624 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.2
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3