7-(cyclopropylmethyl)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 780885
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(c(n(nc1C)CC)C)CN1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC2(C1)CCCN(C2=O)CC1CC1)C
• InChI: InChI=1S/C20H32N4O/c1-4-24-16(3)18(15(2)21-24)13-22-11-9-20(14-22)8-5-10-23(19(20)25)12-17-6-7-17/h17H,4-14H2,1-3H3
• InChIKey: NWSMERCEHOSFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)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): -1.5865082
• LogD (pH = 7.4): -0.2061977
• Log P: 1.7627285
• 摩尔折射率: 112.5488 cm^3
• 极化性: 38.74735 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4