N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 817314
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N(Cc1cnccc1)CCc1ccccc1)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(N(Cc1cccnc1)CCc1ccccc1)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C23H30N4O/c28-22(21-15-23(18-26-21)9-12-24-13-10-23)27(17-20-7-4-11-25-16-20)14-8-19-5-2-1-3-6-19/h1-7,11,16,21,24,26H,8-10,12-15,17-18H2
• InChIKey: IWDKWQOAQNHWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(2-phenylethyl)-N-(3-pyridinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.849162
• LogD (pH = 7.4): -3.5152762
• Log P: 1.6662326
• 摩尔折射率: 111.6031 cm^3
• 极化性: 43.940792 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -1.94
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6