2-methyl-N-{[8-(naphthalen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide

• ChemBase编号: 427536
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C(=O)(NCC1OC2(CCN(Cc3cc4c(cc3)cccc4)CC2)CC1)C(C)C
• Canonical SMILES: O=C(C(C)C)NCC1CCC2(O1)CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H32N2O2/c1-18(2)23(27)25-16-22-9-10-24(28-22)11-13-26(14-12-24)17-19-7-8-20-5-3-4-6-21(20)15-19/h3-8,15,18,22H,9-14,16-17H2,1-2H3,(H,25,27)
• InChIKey: XPEREOVGROVNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[8-(naphthalen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• IUPAC传统名: 2-methyl-N-{[8-(naphthalen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• 别名: 2-methyl-N-{[8-(2-naphthylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.763018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62344086
• LogD (pH = 7.4): 2.370017
• Log P: 3.5200236
• 摩尔折射率: 113.2222 cm^3
• 极化性: 45.627426 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.58
• LOG S: -5.09
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4