(2S,4S)-4-amino-N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 413892
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c2c([nH]c1CCCNC(=O)[C@H]1N(C[C@H](C1)N)C)ccc(c2C)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCCc1nc2c([nH]1)ccc(c2C)C)C
• InChI: InChI=1S/C18H27N5O/c1-11-6-7-14-17(12(11)2)22-16(21-14)5-4-8-20-18(24)15-9-13(19)10-23(15)3/h6-7,13,15H,4-5,8-10,19H2,1-3H3,(H,20,24)(H,21,22)/t13-,15-/m0/s1
• InChIKey: AHCNIAWVCBLUAM-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.610003
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.804446
• LogD (pH = 7.4): -0.8859601
• Log P: 1.084475
• 摩尔折射率: 95.4402 cm^3
• 极化性: 38.28912 Å^3
• 极化表面积: 87.04 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: 3
• Log P: 0.9
• LOG S: -2.37
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5