2-cyclopropyl-9-[(4-methoxy-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 469552
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc(cc1)OC)C)CC2)C1CC1
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H30N2O2/c1-16-13-19(25-2)6-3-17(16)14-22-11-9-21(10-12-22)8-7-20(24)23(15-21)18-4-5-18/h3,6,13,18H,4-5,7-12,14-15H2,1-2H3
• InChIKey: JJVJHYAZVFQXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(4-methoxy-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(4-methoxy-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(4-methoxy-2-methylbenzyl)-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): -0.5866581
• LogD (pH = 7.4): 1.0008645
• Log P: 2.6205006
• 摩尔折射率: 100.4784 cm^3
• 极化性: 39.097878 Å^3
• 极化表面积: 32.78 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: 2.69
• LOG S: -4.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4