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

• ChemBase编号: 753869
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)c2oc(cc2)OC)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C18H27N3O4/c1-4-20-10-9-18(8-7-15(20)22)13-21(12-11-19(18)2)17(23)14-5-6-16(24-3)25-14/h5-6H,4,7-13H2,1-3H3
• InChIKey: XDXNLKQNUNURTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8299274
• LogD (pH = 7.4): -0.27754012
• Log P: -0.01693049
• 摩尔折射率: 93.4467 cm^3
• 极化性: 35.983646 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: 1.92
• LOG S: -3.39
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3