N-(pentan-3-yl)-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 490310
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: C1(C(=O)N(CCc2ccccc2)C(CC)CC)C2(C1)CCNCC2
• Canonical SMILES: CCC(N(C(=O)C1CC21CCNCC2)CCc1ccccc1)CC
• InChI: InChI=1S/C21H32N2O/c1-3-18(4-2)23(15-10-17-8-6-5-7-9-17)20(24)19-16-21(19)11-13-22-14-12-21/h5-9,18-19,22H,3-4,10-16H2,1-2H3
• InChIKey: HEXZSUAQEGRWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pentan-3-yl)-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(pentan-3-yl)-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(1-ethylpropyl)-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.25543782
• LogD (pH = 7.4): 0.94136006
• Log P: 3.4755442
• 摩尔折射率: 99.4954 cm^3
• 极化性: 39.25488 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.26
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7