(2S,4R)-N-methyl-4-(4-{[N-methyl-1-(3-methylthiophen-2-yl)formamido]methyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 440339
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: n1n(cc(n1)CN(C(=O)c1c(ccs1)C)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)c1sccc1C)C
• InChI: InChI=1S/C16H22N6O2S/c1-10-4-5-25-14(10)16(24)21(3)8-11-9-22(20-19-11)12-6-13(18-7-12)15(23)17-2/h4-5,9,12-13,18H,6-8H2,1-3H3,(H,17,23)/t12-,13+/m1/s1
• InChIKey: IHLDSWURQDRQHB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-4-(4-{[N-methyl-1-(3-methylthiophen-2-yl)formamido]methyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-4-(4-{[N-methyl-1-(3-methylthiophen-2-yl)formamido]methyl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-4-[4-({methyl[(3-methyl-2-thienyl)carbonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.010474
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.840901
• LogD (pH = 7.4): -1.4480008
• Log P: 0.24094173
• 摩尔折射率: 106.0515 cm^3
• 极化性: 35.9373 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: -1.2
• LOG S: -2.13
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5