8-[1-(2,3-dimethylphenyl)piperidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 482435
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C(=O)CC2(C1)CCN(C1CCN(c3c(c(ccc3)C)C)CC1)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C22H33N3O/c1-17-5-4-6-20(18(17)2)25-11-7-19(8-12-25)24-13-9-22(10-14-24)15-21(26)23(3)16-22/h4-6,19H,7-16H2,1-3H3
• InChIKey: IPJRWYDUTFJRMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(2,3-dimethylphenyl)piperidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[1-(2,3-dimethylphenyl)piperidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[1-(2,3-dimethylphenyl)-4-piperidinyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.85235566
• LogD (pH = 7.4): 0.37070015
• Log P: 2.5749133
• 摩尔折射率: 108.5812 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: 3.25
• LOG S: -4.57
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2