N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

• ChemBase编号: 365249
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N[C@@H]1[C@H](NC2CCN(C(=O)C)CC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCN(CC1)C(=O)C)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H27N5O3/c1-12(24)23-10-8-13(9-11-23)19-15-4-5-16(15)20-17(25)6-2-14-3-7-18(26)22-21-14/h3,7,13,15-16,19H,2,4-6,8-11H2,1H3,(H,20,25)(H,22,26)/t15-,16+/m1/s1
• InChIKey: VJJZPZMBFHDWIB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-3-(6-oxo-1H-pyridazin-3-yl)propanamide
• 别名: N-{(1S*,2R*)-2-[(1-acetyl-4-piperidinyl)amino]cyclobutyl}-3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.557663
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.829535
• LogD (pH = 7.4): -3.8305247
• Log P: -1.8942406
• 摩尔折射率: 97.3777 cm^3
• 极化性: 37.38085 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.08
• LOG S: -1.37
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6