2-cyclopropyl-8-[2-(2-methoxy-4-methylphenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 536549
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC2(C1)CN(CCOc1c(cc(cc1)C)OC)CCC2)C1CC1
• Canonical SMILES: COc1cc(C)ccc1OCCN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C22H32N2O3/c1-17-4-7-19(20(14-17)26-2)27-13-12-23-11-3-9-22(15-23)10-8-21(25)24(16-22)18-5-6-18/h4,7,14,18H,3,5-6,8-13,15-16H2,1-2H3
• InChIKey: UTAFZNYNVNFFSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-(2-methoxy-4-methylphenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[2-(2-methoxy-4-methylphenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[2-(2-methoxy-4-methylphenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13117674
• LogD (pH = 7.4): 1.6288499
• Log P: 2.6959846
• 摩尔折射率: 106.264 cm^3
• 极化性: 41.618187 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.12
• LOG S: -4.58
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6