9-(2-methoxyethyl)-1-methyl-4-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 702613
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C12(N(CCN(C1)Cc1oc(cc1)C)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(o1)C
• InChI: InChI=1S/C19H31N3O3/c1-16-4-5-17(25-16)14-21-11-10-20(2)19(15-21)7-6-18(23)22(9-8-19)12-13-24-3/h4-5H,6-15H2,1-3H3
• InChIKey: XCNLYKHAGWHCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-[(5-methyl-2-furyl)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): -2.4972205
• LogD (pH = 7.4): -0.7750795
• Log P: 0.49063197
• 摩尔折射率: 98.8457 cm^3
• 极化性: 38.239098 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.52
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 5