N'-(adamantan-1-yl)-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]propanediamide

• ChemBase编号: 578660
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CC(C1)CNC(=O)CC(=O)NC12CC3CC(C1)CC(C2)C3)C1CC1
• Canonical SMILES: O=C(CC(=O)NC12CC3CC(C2)CC(C1)C3)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C21H31N3O3/c25-18(22-11-16-6-20(27)24(12-16)17-1-2-17)7-19(26)23-21-8-13-3-14(9-21)5-15(4-13)10-21/h13-17H,1-12H2,(H,22,25)(H,23,26)
• InChIKey: LLFMGZMCVLEZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(adamantan-1-yl)-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]propanediamide
• IUPAC传统名: N'-(adamantan-1-yl)-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]propanediamide
• 别名: N-1-adamantyl-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.703811
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19181526
• LogD (pH = 7.4): 0.1918132
• Log P: 0.19181536
• 摩尔折射率: 100.4484 cm^3
• 极化性: 39.42111 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.1
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6