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

• ChemBase编号: 326049
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c1(sc2c(c1)cccc2)C(=O)N(Cc1nnn(c1)[C@H]1C[C@H](NC1)C(=O)NC)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)c1cc2c(s1)cccc2)C
• InChI: InChI=1S/C19H22N6O2S/c1-20-18(26)15-8-14(9-21-15)25-11-13(22-23-25)10-24(2)19(27)17-7-12-5-3-4-6-16(12)28-17/h3-7,11,14-15,21H,8-10H2,1-2H3,(H,20,26)/t14-,15-/m0/s1
• InChIKey: HKWLKTBQWOHKBP-GJZGRUSLSA-N

名称和登记号

名称

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

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): -2.2587395
• LogD (pH = 7.4): -0.8658393
• Log P: 0.8231032
• 摩尔折射率: 117.2446 cm^3
• 极化性: 41.621807 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: 0.11
• LOG S: -3.51
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5