(2S,4S)-4-{4-[4-(2,3-dihydro-1H-isoindol-2-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 466680
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: n1n(cc(n1)c1ccc(CN2Cc3c(C2)cccc3)cc1)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)c1ccc(cc1)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H26N6O/c1-24-23(30)21-10-20(11-25-21)29-15-22(26-27-29)17-8-6-16(7-9-17)12-28-13-18-4-2-3-5-19(18)14-28/h2-9,15,20-21,25H,10-14H2,1H3,(H,24,30)/t20-,21-/m0/s1
• InChIKey: ZQMNKQSPZZXDJL-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{4-[4-(2,3-dihydro-1H-isoindol-2-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{4-[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-{4-[4-(1,3-dihydro-2H-isoindol-2-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.40031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2942908
• LogD (pH = 7.4): -0.1724127
• Log P: 2.1608744
• 摩尔折射率: 127.6323 cm^3
• 极化性: 46.193157 Å^3
• 极化表面积: 75.08 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: 0.44
• LOG S: -2.51
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5