(2S,4S)-4-{4-[4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 518067
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1n(cc(n1)c1ccc(CN2CC=CC2)cc1)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)c1ccc(cc1)CN1CC=CC1
• InChI: InChI=1S/C19H24N6O/c1-20-19(26)17-10-16(11-21-17)25-13-18(22-23-25)15-6-4-14(5-7-15)12-24-8-2-3-9-24/h2-7,13,16-17,21H,8-12H2,1H3,(H,20,26)/t16-,17-/m0/s1
• InChIKey: YBDLNWYSDGOEKQ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{4-[4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{4-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-{4-[4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}-N-methyl-L-prolinamide

理论计算性质

Provided by Chembridge

• Log P: -0.38
• LOG S: -2.75
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 112.8147 cm^3
• 极化性: 40.035015 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
• Acid pKa: 15.4003105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.0332503
• LogD (pH = 7.4): -1.9386797
• Log P: 1.0408647