9-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 784648
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(c2c(o1)cccc2)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-4-25-12-11-22(10-9-21(25)26)16-24(14-13-23(22)3)15-20-17(2)18-7-5-6-8-19(18)27-20/h5-8H,4,9-16H2,1-3H3
• InChIKey: VJZFALQXDNYTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[(3-methyl-1-benzofuran-2-yl)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): -0.9540368
• LogD (pH = 7.4): 0.6625691
• Log P: 2.2271533
• 摩尔折射率: 108.77 cm^3
• 极化性: 43.22937 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: 2.72
• LOG S: -4.22
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3