2-[1-(2,3-dimethylphenyl)piperidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 643611
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C12(C(=O)N(CCC2)C)CN(C2CCN(c3c(c(ccc3)C)C)CC2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C22H33N3O/c1-17-6-4-7-20(18(17)2)24-13-8-19(9-14-24)25-15-11-22(16-25)10-5-12-23(3)21(22)26/h4,6-7,19H,5,8-16H2,1-3H3
• InChIKey: ACWZTDMYFXROBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dimethylphenyl)piperidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[1-(2,3-dimethylphenyl)piperidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[1-(2,3-dimethylphenyl)-4-piperidinyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.418444
• LogD (pH = 7.4): 0.14712803
• Log P: 3.0868475
• 摩尔折射率: 108.633 cm^3
• 极化性: 41.336704 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.64
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2