N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 411729
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1n(c(c(c1C)CCC(=O)N[C@@H]1[C@H](NC2CCOCC2)CC1)C)C
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCOCC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H30N4O2/c1-12-15(13(2)22(3)21-12)4-7-18(23)20-17-6-5-16(17)19-14-8-10-24-11-9-14/h14,16-17,19H,4-11H2,1-3H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: STALSVXFNNCMGW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.635564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8405776
• LogD (pH = 7.4): -1.8556598
• Log P: 0.35320207
• 摩尔折射率: 105.4114 cm^3
• 极化性: 36.495327 Å^3
• 极化表面积: 68.18 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: -0.25
• LOG S: -2.73
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6