4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 449032
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C12(N(CCN(Cc3cc(ccc3OC)C(C)C)C1)C)CCC(=O)NCC2
• Canonical SMILES: COc1ccc(cc1CN1CCN(C2(C1)CCNC(=O)CC2)C)C(C)C
• InChI: InChI=1S/C21H33N3O2/c1-16(2)17-5-6-19(26-4)18(13-17)14-24-12-11-23(3)21(15-24)8-7-20(25)22-10-9-21/h5-6,13,16H,7-12,14-15H2,1-4H3,(H,22,25)
• InChIKey: SGVYDWDGLGWHPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-isopropyl-2-methoxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(5-isopropyl-2-methoxybenzyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.3808565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0745943
• LogD (pH = 7.4): 0.5078231
• Log P: 2.1414614
• 摩尔折射率: 106.0189 cm^3
• 极化性: 41.35289 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4