(2S,4S)-4-{4-[2-(2-cyclopentylacetamido)propan-2-yl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 637387
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(nnn(c1)[C@H]1C[C@H](NC1)C(=O)NC)C(NC(=O)CC1CCCC1)(C)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)C(NC(=O)CC1CCCC1)(C)C
• InChI: InChI=1S/C18H30N6O2/c1-18(2,21-16(25)8-12-6-4-5-7-12)15-11-24(23-22-15)13-9-14(20-10-13)17(26)19-3/h11-14,20H,4-10H2,1-3H3,(H,19,26)(H,21,25)/t13-,14-/m0/s1
• InChIKey: WPPSCYJYFKHROO-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.122128
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4852827
• LogD (pH = 7.4): -1.090912
• Log P: 0.5958536
• 摩尔折射率: 108.9367 cm^3
• 极化性: 38.23815 Å^3
• 极化表面积: 100.94 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: 5
• 质子供体: 3
• Log P: -0.73
• LOG S: -2.53
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6