1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 696628
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: N1(C[C@@H]([C@H](C1)N)C(C)C)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C13H23N5O/c1-8(2)10-6-18(7-11(10)14)13(19)5-4-12-15-9(3)16-17-12/h8,10-11H,4-7,14H2,1-3H3,(H,15,16,17)/t10-,11+/m1/s1
• InChIKey: CFTWGLICNGDOGE-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: (3R*,4S*)-4-isopropyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 8.947792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9282534
• LogD (pH = 7.4): -1.7765522
• Log P: -0.56364334
• 摩尔折射率: 74.5759 cm^3
• 极化性: 28.450554 Å^3
• 极化表面积: 87.9 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: 2
• Log P: -0.07
• LOG S: -2.39
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4