9-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 857989
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1cc(c(cc1C)OCC)C(C)C)CC2
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C22H35N3O2/c1-6-27-20-13-17(4)18(14-19(20)16(2)3)15-25-10-7-22(8-11-25)21(26)23-9-12-24(22)5/h13-14,16H,6-12,15H2,1-5H3,(H,23,26)
• InChIKey: OOUGKQLEEFNNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(4-ethoxy-5-isopropyl-2-methylbenzyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.210487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68448746
• LogD (pH = 7.4): 1.2917286
• Log P: 2.850355
• 摩尔折射率: 111.3699 cm^3
• 极化性: 43.119453 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.56
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5