4-methyl-N-(3-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-3-oxopropyl)benzamide

• ChemBase编号: 816741
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCNC(=O)c1ccc(cc1)C)CC2)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCC(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C21H29N3O3/c1-16-3-5-17(6-4-16)20(27)22-12-8-19(26)24-13-10-21(11-14-24)9-7-18(25)23(2)15-21/h3-6H,7-15H2,1-2H3,(H,22,27)
• InChIKey: LDXQTCLQUUWIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(3-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-3-oxopropyl)benzamide
• IUPAC传统名: 4-methyl-N-(3-{2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-3-oxopropyl)benzamide
• 别名: 4-methyl-N-[3-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-3-oxopropyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.237201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80093205
• LogD (pH = 7.4): 0.80093247
• Log P: 0.80093247
• 摩尔折射率: 104.636 cm^3
• 极化性: 39.83708 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.05
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4