3-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 404336
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(C(=O)NCCCN1C)CCN(CC2)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-20(2)14-17-13-16(5-6-18(17)26-20)15-24-11-7-21(8-12-24)19(25)22-9-4-10-23(21)3/h5-6,13H,4,7-12,14-15H2,1-3H3,(H,22,25)
• InChIKey: AXYOZMMEWQLENT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.220144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5662982
• LogD (pH = 7.4): 0.008791758
• Log P: 1.5321163
• 摩尔折射率: 104.6213 cm^3
• 极化性: 40.621185 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.67
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2