3-(1-methyl-1H-pyrazol-4-yl)-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propan-1-one

• ChemBase编号: 674171
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1n(cc(c1)CCC(=O)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)CCc1cnn(c1)C)c1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-25-17-21(20-6-4-3-5-7-20)14-23(18-25)10-12-27(13-11-23)22(28)9-8-19-15-24-26(2)16-19/h3-7,15-16,21H,8-14,17-18H2,1-2H3
• InChIKey: KEROGIBBIQYBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propan-1-one
• IUPAC传统名: 1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 2-methyl-9-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.88925964
• LogD (pH = 7.4): 0.49228078
• Log P: 2.4590526
• 摩尔折射率: 124.5888 cm^3
• 极化性: 43.635788 Å^3
• 极化表面积: 41.37 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: 2.74
• LOG S: -4.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4