6-[(6-methylpyridin-2-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 762534
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(n1)CN1CCC2(CC1)CC2C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C27H35N3O2/c1-21-6-5-9-23(29-21)19-30-14-10-26(11-15-30)18-24(26)25(31)28-20-27(12-16-32-17-13-27)22-7-3-2-4-8-22/h2-9,24H,10-20H2,1H3,(H,28,31)
• InChIKey: CFSOIHFZNZWWGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(6-methylpyridin-2-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(6-methylpyridin-2-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(6-methyl-2-pyridinyl)methyl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.612771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36235136
• LogD (pH = 7.4): 2.0390823
• Log P: 2.4565883
• 摩尔折射率: 126.622 cm^3
• 极化性: 49.65778 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.89
• LOG S: -3.15
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6