N-({8-[(4-methoxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 664551
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: C(=O)(c1cnccc1)NCC1OC2(CCN(Cc3c4c(c(cc3)OC)cccc4)CC2)CC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cccnc1
• InChI: InChI=1S/C27H31N3O3/c1-32-25-9-8-21(23-6-2-3-7-24(23)25)19-30-15-12-27(13-16-30)11-10-22(33-27)18-29-26(31)20-5-4-14-28-17-20/h2-9,14,17,22H,10-13,15-16,18-19H2,1H3,(H,29,31)
• InChIKey: CIPYYMCKJGOTEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(4-methoxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({8-[(4-methoxynaphthalen-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-3-carboxamide
• 别名: N-({8-[(4-methoxy-1-naphthyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.811794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07355185
• LogD (pH = 7.4): 1.6920308
• Log P: 2.7553322
• 摩尔折射率: 128.9976 cm^3
• 极化性: 51.068966 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.67
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5