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

• ChemBase编号: 325779
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1n[nH]c2c1CCCC2)N
• InChI: InChI=1S/C16H25N5O2/c1-18-16(23)14-8-10(17)9-21(14)15(22)7-6-13-11-4-2-3-5-12(11)19-20-13/h10,14H,2-9,17H2,1H3,(H,18,23)(H,19,20)/t10-,14+/m1/s1
• InChIKey: ZGLQWGZTPMGHQF-YGRLFVJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.026047
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.5915954
• LogD (pH = 7.4): -2.389614
• Log P: -0.65168875
• 摩尔折射率: 87.4247 cm^3
• 极化性: 33.43497 Å^3
• 极化表面积: 104.11 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: -0.08
• LOG S: -2.77
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4