4-(1-benzofuran-2-ylmethyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 701455
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C12(N(CCN(C1)Cc1oc3c(c1)cccc3)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H29N3O2/c1-3-24-11-10-21(9-8-20(24)25)16-23(13-12-22(21)2)15-18-14-17-6-4-5-7-19(17)26-18/h4-7,14H,3,8-13,15-16H2,1-2H3
• InChIKey: GURAWIGVWPPOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzofuran-2-ylmethyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(1-benzofuran-2-ylmethyl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(1-benzofuran-2-ylmethyl)-9-ethyl-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): -1.3660207
• LogD (pH = 7.4): 0.31712526
• Log P: 1.713732
• 摩尔折射率: 103.7288 cm^3
• 极化性: 41.46406 Å^3
• 极化表面积: 39.93 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: 2.26
• LOG S: -3.72
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3