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

• ChemBase编号: 411889
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H32N4O2/c1-15-16(2)22-25(17(15)3)11-7-19(26)24-12-9-21(14-24)8-4-10-23(20(21)27)13-18-5-6-18/h18H,4-14H2,1-3H3
• InChIKey: YFYUWCYVVDEHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[3-(trimethylpyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[3-(3,4,5-trimethyl-1H-pyrazol-1-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): 1.3306532
• LogD (pH = 7.4): 1.3333166
• Log P: 1.3333507
• 摩尔折射率: 116.6983 cm^3
• 极化性: 40.290016 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: 2.33
• LOG S: -3.91
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5