(2S,4S)-4-amino-1-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 861610
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCc1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C15H25N5O/c1-20-9-10(16)8-14(20)15(21)17-7-6-13-11-4-2-3-5-12(11)18-19-13/h10,14H,2-9,16H2,1H3,(H,17,21)(H,18,19)/t10-,14-/m0/s1
• InChIKey: GPZIOAGTBKTFMO-HZMBPMFUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.360923
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.473946
• LogD (pH = 7.4): -2.167105
• Log P: -0.21715128
• 摩尔折射率: 83.1546 cm^3
• 极化性: 31.882614 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.1
• LOG S: -2.72
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4