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

• ChemBase编号: 476405
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1(c(=O)cccc1C)CCC(=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)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H30N4O3/c1-14-4-3-5-20(27)24(14)13-10-19(26)22-18-7-6-17(18)21-16-8-11-23(12-9-16)15(2)25/h3-5,16-18,21H,6-13H2,1-2H3,(H,22,26)/t17-,18+/m1/s1
• InChIKey: FCVZQVLNPAVDLD-MSOLQXFVSA-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-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-{(1S*,2R*)-2-[(1-acetyl-4-piperidinyl)amino]cyclobutyl}-3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.682472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2004375
• LogD (pH = 7.4): -3.2049341
• Log P: -1.0110312
• 摩尔折射率: 105.5921 cm^3
• 极化性: 40.065155 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.46
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6