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

• ChemBase编号: 587478
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C(C(=O)NC2(CC2)Cc2ccccc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NC1(CC1)Cc1ccccc1)CCN(CC2)C
• InChI: InChI=1S/C23H35N3O/c1-3-13-26-18-22(11-14-25(2)15-12-22)17-20(26)21(27)24-23(9-10-23)16-19-7-5-4-6-8-19/h4-8,20H,3,9-18H2,1-2H3,(H,24,27)
• InChIKey: ZIKSFAPYAOLCFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.991388
• Log P: 2.9705153
• 摩尔折射率: 111.2135 cm^3
• 极化性: 43.732048 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.652191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5703564

Provided by Chembridge

• Log P: 2.93
• LOG S: -4.4
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1