2-(cyclopropylmethyl)-9-(2-methoxy-6-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 414180
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C(=O)(c1c(OC)cccc1C)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)C
• InChI: InChI=1S/C22H30N2O3/c1-16-4-3-5-18(27-2)20(16)21(26)23-12-10-22(11-13-23)9-8-19(25)24(15-22)14-17-6-7-17/h3-5,17H,6-15H2,1-2H3
• InChIKey: JEEXHTSJPOIEAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(2-methoxy-6-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(2-methoxy-6-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(2-methoxy-6-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2921083
• LogD (pH = 7.4): 2.292109
• Log P: 2.292109
• 摩尔折射率: 105.5383 cm^3
• 极化性: 40.411415 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4