N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 712240
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: O1c2c(CC1(C)C)cc(CNC1CC3(OCC1)CCOCC3)cc2
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H29NO3/c1-19(2)12-16-11-15(3-4-18(16)24-19)14-21-17-5-8-23-20(13-17)6-9-22-10-7-20/h3-4,11,17,21H,5-10,12-14H2,1-2H3
• InChIKey: NNGJYYFWPTYGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2482889
• LogD (pH = 7.4): -0.38387296
• Log P: 1.9571044
• 摩尔折射率: 94.9764 cm^3
• 极化性: 37.426903 Å^3
• 极化表面积: 39.72 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: 1
• Log P: 2.98
• LOG S: -3.96
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 3