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

• ChemBase编号: 866077
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1c([nH]nc1CCC(=O)N1C[C@H](N2CCC(CC2)C)[C@H](C1)O)N
• Canonical SMILES: CC1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H26N6O2/c1-10-4-6-20(7-5-10)11-8-21(9-12(11)22)14(23)3-2-13-17-15(16)19-18-13/h10-12,22H,2-9H2,1H3,(H3,16,17,18,19)/t11-,12-/m0/s1
• InChIKey: SHUVUADDBAVZDZ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]propan-1-one
• 别名: (3S*,4S*)-1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-4-(4-methyl-1-piperidinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 8.181485
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0586507
• LogD (pH = 7.4): -1.2840816
• Log P: -0.8596537
• 摩尔折射率: 88.5999 cm^3
• 极化性: 33.275185 Å^3
• 极化表面积: 111.37 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: 5
• 质子供体: 3
• Log P: -0.74
• LOG S: -2.23
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 4