2-methyl-8-(1-methyl-4-phenylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 770694
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)C(=O)N1CCC2(CC1)CN(C(=O)C2)C
• InChI: InChI=1S/C22H31N3O2/c1-23-12-10-22(11-13-23,18-6-4-3-5-7-18)20(27)25-14-8-21(9-15-25)16-19(26)24(2)17-21/h3-7H,8-17H2,1-2H3
• InChIKey: HXAWMFFAXQUQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(1-methyl-4-phenylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-(1-methyl-4-phenylpiperidine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[(1-methyl-4-phenyl-4-piperidinyl)carbonyl]-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): -2.0005429
• LogD (pH = 7.4): -0.29892495
• Log P: 1.0334826
• 摩尔折射率: 107.1427 cm^3
• 极化性: 41.547543 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2