1-methyl-9-[1-(phenylamino)cyclopentanecarbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 742507
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)C1(Nc3ccccc3)CCCC1)CC2
• Canonical SMILES: O=C(C1(CCCC1)Nc1ccccc1)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C21H30N4O2/c1-24-16-13-22-18(26)21(24)11-14-25(15-12-21)19(27)20(9-5-6-10-20)23-17-7-3-2-4-8-17/h2-4,7-8,23H,5-6,9-16H2,1H3,(H,22,26)
• InChIKey: IAOWCRCHDISNKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14897004
• LogD (pH = 7.4): 1.0371379
• Log P: 1.1254109
• 摩尔折射率: 106.7304 cm^3
• 极化性: 40.850964 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.81
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3