7-(cyclopropylmethyl)-2-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 693154
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1)C)C
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H32N4O2/c1-15-18(16(2)23(3)22-15)7-8-19(26)25-12-10-21(14-25)9-4-11-24(20(21)27)13-17-5-6-17/h17H,4-14H2,1-3H3
• InChIKey: JMADKTBPHVDPAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[3-(trimethylpyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-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): 1.1847285
• LogD (pH = 7.4): 1.1872183
• Log P: 1.1872501
• 摩尔折射率: 116.7817 cm^3
• 极化性: 40.28581 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5