N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 550894
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c12n(c(cn1)CC(=O)N[C@@H]1[C@H](NC3CCCCCCC3)CC1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)N[C@H]1CC[C@H]1NC1CCCCCCC1
• InChI: InChI=1S/C22H32N4O/c1-16-8-7-13-26-18(15-23-22(16)26)14-21(27)25-20-12-11-19(20)24-17-9-5-3-2-4-6-10-17/h7-8,13,15,17,19-20,24H,2-6,9-12,14H2,1H3,(H,25,27)/t19-,20+/m1/s1
• InChIKey: LBYPKESYOUUTTD-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[(1S*,2R*)-2-(cyclooctylamino)cyclobutyl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.69866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.91740614
• LogD (pH = 7.4): 0.51470315
• Log P: 3.0967898
• 摩尔折射率: 108.7036 cm^3
• 极化性: 42.10937 Å^3
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 5