2-phenoxy-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide

• ChemBase编号: 380836
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(NCC1OC2(CCN(Cc3ccncc3)CC2)CC1)C(Oc1ccccc1)C
• Canonical SMILES: CC(C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccncc1)Oc1ccccc1
• InChI: InChI=1S/C24H31N3O3/c1-19(29-21-5-3-2-4-6-21)23(28)26-17-22-7-10-24(30-22)11-15-27(16-12-24)18-20-8-13-25-14-9-20/h2-6,8-9,13-14,19,22H,7,10-12,15-18H2,1H3,(H,26,28)
• InChIKey: PYJZJMHPBPNGNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• IUPAC传统名: 2-phenoxy-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• 别名: 2-phenoxy-N-{[8-(4-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.159291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81544113
• LogD (pH = 7.4): 0.93196255
• Log P: 2.15502
• 摩尔折射率: 115.8697 cm^3
• 极化性: 45.606853 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.13
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7