N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 438213
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C(=O)(c1nccnc1)NCC1OC2(CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(c1cnccn1)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c28-22(21-18-24-12-13-25-21)26-17-20-8-9-23(29-20)10-15-27(16-11-23)14-4-7-19-5-2-1-3-6-19/h1-3,5-6,12-13,18,20H,4,7-11,14-17H2,(H,26,28)
• InChIKey: DTKHCFZHTDGRNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyrazine-2-carboxamide
• 别名: N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5834794
• LogD (pH = 7.4): -0.3786467
• Log P: 1.8249345
• 摩尔折射率: 112.9113 cm^3
• 极化性: 43.754177 Å^3
• 极化表面积: 67.35 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: 1.05
• LOG S: -5.0
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7