6-[2-(3-methylphenyl)acetyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 429675
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)Cc1cc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCC2(CC1)CC2C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C25H31N3O2/c1-19-4-2-5-21(16-19)17-23(29)28-14-9-25(10-15-28)18-22(25)24(30)27-11-3-6-20-7-12-26-13-8-20/h2,4-5,7-8,12-13,16,22H,3,6,9-11,14-15,17-18H2,1H3,(H,27,30)
• InChIKey: SRCKDBRLXYYHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-methylphenyl)acetyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[2-(3-methylphenyl)acetyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(3-methylphenyl)acetyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.490935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5013392
• LogD (pH = 7.4): 2.6162965
• Log P: 2.61804
• 摩尔折射率: 118.1564 cm^3
• 极化性: 45.686234 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -5.39
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7