1-methyl-4-(5-methyl-2-phenylfuran-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 751459
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C22H27N3O3/c1-16-14-18(20(28-16)17-6-4-3-5-7-17)21(27)25-13-12-24(2)22(15-25)9-8-19(26)23-11-10-22/h3-7,14H,8-13,15H2,1-2H3,(H,23,26)
• InChIKey: KYCVUUGLOSWXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(5-methyl-2-phenylfuran-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(5-methyl-2-phenylfuran-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(5-methyl-2-phenyl-3-furoyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.130569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0350132
• LogD (pH = 7.4): 0.7118222
• Log P: 1.3177525
• 摩尔折射率: 108.3708 cm^3
• 极化性: 42.44017 Å^3
• 极化表面积: 65.79 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: 1.52
• LOG S: -3.28
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 2