(2R)-2-amino-4-methyl-N-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]pentanamide

• ChemBase编号: 790093
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1(nnc(n1)C)C12CC3(NC(=O)[C@@H](CC(C)C)N)CC(C1)CC(C2)C3
• Canonical SMILES: CC(C[C@H](C(=O)NC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C)N)C
• InChI: InChI=1S/C18H30N6O/c1-11(2)4-15(19)16(25)20-17-6-13-5-14(7-17)9-18(8-13,10-17)24-22-12(3)21-23-24/h11,13-15H,4-10,19H2,1-3H3,(H,20,25)/t13?,14?,15-,17?,18?/m1/s1
• InChIKey: FSQCUEMMJHOUGH-SYQKBPBVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-4-methyl-N-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]pentanamide
• IUPAC传统名: (2R)-2-amino-4-methyl-N-[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]pentanamide
• 别名: N~1~-[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]-D-leucinamide

理论计算性质

JChem

• Acid pKa: 15.105604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3692491
• LogD (pH = 7.4): 0.31262988
• Log P: 1.3802055
• 摩尔折射率: 107.7333 cm^3
• 极化性: 37.17508 Å^3
• 极化表面积: 98.72 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: 1.02
• LOG S: -2.6
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5