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

• ChemBase编号: 540922
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C21H31N3O3/c1-15-12-18(16(2)27-15)20(26)24-11-10-22(3)21(14-24)7-6-19(25)23(9-8-21)13-17-4-5-17/h12,17H,4-11,13-14H2,1-3H3
• InChIKey: FXPFQJGRKXLFCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.99698514
• LogD (pH = 7.4): 0.6230442
• Log P: 0.95434064
• 摩尔折射率: 105.3455 cm^3
• 极化性: 39.91031 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: 2.33
• LOG S: -3.91
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3