(2S,4S)-4-{4-[(1-adamantan-1-yl-N-methylformamido)methyl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 841707
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: n1n(cc(n1)CN(C(=O)C12CC3CC(C1)CC(C2)C3)C)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C21H32N6O2/c1-22-19(28)18-6-17(10-23-18)27-12-16(24-25-27)11-26(2)20(29)21-7-13-3-14(8-21)5-15(4-13)9-21/h12-15,17-18,23H,3-11H2,1-2H3,(H,22,28)/t13?,14?,15?,17-,18-,21?/m0/s1
• InChIKey: UTGJSVQFKKMQES-QUUFEMHMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{4-[(1-adamantan-1-yl-N-methylformamido)methyl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{4-[(1-adamantan-1-yl-N-methylformamido)methyl]-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(4-{[(1-adamantylcarbonyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.010485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5182657
• LogD (pH = 7.4): -1.1253603
• Log P: 0.56358653
• 摩尔折射率: 119.1945 cm^3
• 极化性: 42.30511 Å^3
• 极化表面积: 92.15 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: -0.28
• LOG S: -3.19
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5