9-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 836362
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCCn1c(ncc1)C)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)CCCn1ccnc1C
• InChI: InChI=1S/C22H34N4O3/c1-18-23-10-14-24(18)11-2-5-20(27)25-12-8-22(9-13-25)7-6-21(28)26(17-22)16-19-4-3-15-29-19/h10,14,19H,2-9,11-13,15-17H2,1H3
• InChIKey: PKMUEZFULQKUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(2-methylimidazol-1-yl)butanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8641943
• LogD (pH = 7.4): -0.09635115
• Log P: 0.14871573
• 摩尔折射率: 110.9216 cm^3
• 极化性: 43.000614 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.54
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6