1-methyl-9-(4-methylnaphthalene-1-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 409140
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1c3c(c(cc1)C)cccc3)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1ccc(c2c1cccc2)C
• InChI: InChI=1S/C21H25N3O2/c1-15-7-8-18(17-6-4-3-5-16(15)17)19(25)24-12-9-21(10-13-24)20(26)22-11-14-23(21)2/h3-8H,9-14H2,1-2H3,(H,22,26)
• InChIKey: OTIPRVQKIDFZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(4-methylnaphthalene-1-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(4-methylnaphthalene-1-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-(4-methyl-1-naphthoyl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.0788765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49982026
• LogD (pH = 7.4): 1.6681637
• Log P: 1.7522814
• 摩尔折射率: 102.7466 cm^3
• 极化性: 40.291428 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.8
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1