4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 354140
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(N(CCN(C1)Cc1cc3c(OC(C3)(C)C)cc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-20(2)13-17-12-16(4-5-18(17)26-20)14-24-11-10-23(3)21(15-24)7-6-19(25)22-9-8-21/h4-5,12H,6-11,13-15H2,1-3H3,(H,22,25)
• InChIKey: YOOZLIDOGBCYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.586291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6367509
• LogD (pH = 7.4): -0.11458116
• Log P: 1.6334924
• 摩尔折射率: 104.1947 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: 1.18
• LOG S: -2.81
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2