N-[(3S,4R)-1-(6-methylpyridazin-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 539858
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)c1nnc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1ccc(nn1)C
• InChI: InChI=1S/C14H22N4O/c1-9(2)12-7-18(8-13(12)15-11(4)19)14-6-5-10(3)16-17-14/h5-6,9,12-13H,7-8H2,1-4H3,(H,15,19)/t12-,13+/m0/s1
• InChIKey: SQQSGXALMKONMG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(6-methylpyridazin-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-isopropyl-1-(6-methyl-3-pyridazinyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.493276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7580492
• LogD (pH = 7.4): 0.7902249
• Log P: 0.79065096
• 摩尔折射率: 76.6242 cm^3
• 极化性: 28.50538 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.16
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3