2-{5-[(dimethylamino)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 513476
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)CC2(C(=O)NCCC2)CC1
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1CCC2(C1)CCCNC2=O)C
• InChI: InChI=1S/C16H23N3O3/c1-18(2)10-12-4-5-13(22-12)14(20)19-9-7-16(11-19)6-3-8-17-15(16)21/h4-5H,3,6-11H2,1-2H3,(H,17,21)
• InChIKey: PUNQLBSBCQRFEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.654906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1312342
• LogD (pH = 7.4): -0.4695337
• Log P: -0.078884244
• 摩尔折射率: 83.4571 cm^3
• 极化性: 31.601564 Å^3
• 极化表面积: 65.79 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: 1
• Log P: -0.82
• LOG S: -2.04
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3