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

• ChemBase编号: 691696
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2)C1CC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C22H32N2O2/c1-16-17(2)20(26-3)7-4-18(16)14-23-12-10-22(11-13-23)9-8-21(25)24(15-22)19-5-6-19/h4,7,19H,5-6,8-15H2,1-3H3
• InChIKey: FTHCVYATDVZMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(4-methoxy-2,3-dimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(4-methoxy-2,3-dimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(4-methoxy-2,3-dimethylbenzyl)-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): -0.12250018
• LogD (pH = 7.4): 1.4113125
• Log P: 3.1339219
• 摩尔折射率: 105.5196 cm^3
• 极化性: 40.86398 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: 3.15
• LOG S: -4.49
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4