N-cyclopentyl-2-{[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}propanamide

• ChemBase编号: 529349
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1(nnc(n1)C)C12CC3(NC(C(=O)NC4CCCC4)C)CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C(NC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C)C)NC1CCCC1
• InChI: InChI=1S/C20H32N6O/c1-13(18(27)21-17-5-3-4-6-17)22-19-8-15-7-16(9-19)11-20(10-15,12-19)26-24-14(2)23-25-26/h13,15-17,22H,3-12H2,1-2H3,(H,21,27)
• InChIKey: CSLSMOKXFQPMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}propanamide
• IUPAC传统名: N-cyclopentyl-2-{[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}propanamide
• 别名: N-cyclopentyl-2-{[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.097292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4368143
• LogD (pH = 7.4): -0.18809347
• Log P: 1.8269898
• 摩尔折射率: 115.2475 cm^3
• 极化性: 40.048885 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.86
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5