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

• ChemBase编号: 446184
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(cn(c(c1)CN1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1)C)C(=O)C
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C22H33N3O3/c1-17(26)18-12-19(23(2)13-18)14-24-9-7-22(8-10-24)6-5-21(27)25(16-22)15-20-4-3-11-28-20/h12-13,20H,3-11,14-16H2,1-2H3
• InChIKey: UPABUUAZKWNMAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0854341
• LogD (pH = 7.4): 0.58811647
• Log P: 0.9989838
• 摩尔折射率: 109.9533 cm^3
• 极化性: 42.402893 Å^3
• 极化表面积: 54.78 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: 0.4
• LOG S: -2.37
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5