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

• ChemBase编号: 773550
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C12(N(CCN(C1)Cc1oc3c(c1)cccc3)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H29N3O3/c1-22-10-11-23(15-18-14-17-4-2-3-5-19(17)27-18)16-21(22)7-6-20(26)24(9-8-21)12-13-25/h2-5,14,25H,6-13,15-16H2,1H3
• InChIKey: ZLESOTQXZISDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzofuran-2-ylmethyl)-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(1-benzofuran-2-ylmethyl)-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(1-benzofuran-2-ylmethyl)-9-(2-hydroxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4129305
• LogD (pH = 7.4): -0.7297845
• Log P: 0.666822
• 摩尔折射率: 105.2725 cm^3
• 极化性: 42.067375 Å^3
• 极化表面积: 60.16 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: 1
• Log P: 1.1
• LOG S: -2.85
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4