2-(cyclopropylmethyl)-9-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 664091
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCn1ncc(c1)C)CC2)CC1CC1
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H30N4O2/c1-16-12-21-24(13-16)9-5-19(26)22-10-7-20(8-11-22)6-4-18(25)23(15-20)14-17-2-3-17/h12-13,17H,2-11,14-15H2,1H3
• InChIKey: UTEZGPAKPOGYET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.93492997
• LogD (pH = 7.4): 0.93505186
• Log P: 0.93505347
• 摩尔折射率: 111.5063 cm^3
• 极化性: 38.608864 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: 1.54
• LOG S: -3.13
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5