8-methyl-N-(1-phenylcyclopropyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 770922
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C1(NC(=O)C2N(CC3(C2)CCN(CC3)C)CCC)(CC1)c1ccccc1
• Canonical SMILES: CCCN1CC2(CC1C(=O)NC1(CC1)c1ccccc1)CCN(CC2)C
• InChI: InChI=1S/C22H33N3O/c1-3-13-25-17-21(11-14-24(2)15-12-21)16-19(25)20(26)23-22(9-10-22)18-7-5-4-6-8-18/h4-8,19H,3,9-17H2,1-2H3,(H,23,26)
• InChIKey: CYGDPRSOAMAUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-(1-phenylcyclopropyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-N-(1-phenylcyclopropyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-N-(1-phenylcyclopropyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.829808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8308651
• LogD (pH = 7.4): -1.2372203
• Log P: 2.681854
• 摩尔折射率: 106.4585 cm^3
• 极化性: 41.88396 Å^3
• 极化表面积: 35.58 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: 3.34
• LOG S: -4.64
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5