(2S,4S)-4-amino-N-methyl-1-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 752231
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nc2c(n1CC=C)cccc2)CN1[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: C=CCn1c(CN2C[C@H](C[C@H]2C(=O)NC)N)nc2c1cccc2
• InChI: InChI=1S/C17H23N5O/c1-3-8-22-14-7-5-4-6-13(14)20-16(22)11-21-10-12(18)9-15(21)17(23)19-2/h3-7,12,15H,1,8-11,18H2,2H3,(H,19,23)/t12-,15-/m0/s1
• InChIKey: UJEYZWOUPBPASI-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-{[1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-1-[(1-allyl-1H-benzimidazol-2-yl)methyl]-4-amino-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.768918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5813704
• LogD (pH = 7.4): -1.4511347
• Log P: 0.4868842
• 摩尔折射率: 89.9628 cm^3
• 极化性: 36.36528 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.12
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5