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

• ChemBase编号: 573010
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(=O)c2oc(cc2)COC)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C19H29N3O4/c1-4-21-10-9-19(8-7-17(21)23)14-22(12-11-20(19)2)18(24)16-6-5-15(26-16)13-25-3/h5-6H,4,7-14H2,1-3H3
• InChIKey: UWDZUIIBEFUEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-4-[5-(methoxymethyl)furan-2-carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-4-[5-(methoxymethyl)furan-2-carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-4-[5-(methoxymethyl)-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): -1.9574546
• LogD (pH = 7.4): -0.40951535
• Log P: -0.15277237
• 摩尔折射率: 99.1748 cm^3
• 极化性: 37.823517 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.66
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 4