N-cyclohexyl-2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]acetamide

• ChemBase编号: 556229
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)NC1CCCCC1)CCC2)CC1CC1
• Canonical SMILES: O=C(NC1CCCCC1)CN1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H35N3O2/c25-19(22-18-5-2-1-3-6-18)14-23-12-4-10-21(15-23)11-9-20(26)24(16-21)13-17-7-8-17/h17-18H,1-16H2,(H,22,25)
• InChIKey: ANTUVCDRWXSTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]acetamide
• IUPAC传统名: N-cyclohexyl-2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]acetamide
• 别名: N-cyclohexyl-2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.519882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.320749
• LogD (pH = 7.4): 1.3306916
• Log P: 1.7051848
• 摩尔折射率: 102.7559 cm^3
• 极化性: 40.43592 Å^3
• 极化表面积: 52.65 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: 2.99
• LOG S: -4.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5