9-(1-methyl-2-oxoimidazolidine-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 590037
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C20H27N5O3/c1-23-13-16(22-19(23)28)18(27)24-10-6-20(7-11-24)5-2-17(26)25(14-20)12-15-3-8-21-9-4-15/h3-4,8-9,16H,2,5-7,10-14H2,1H3,(H,22,28)
• InChIKey: SRNPLJKHBPQKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-methyl-2-oxoimidazolidine-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-methyl-2-oxoimidazolidine-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-methyl-2-oxoimidazolidin-4-yl)carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.470579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2522414
• LogD (pH = 7.4): -1.1442574
• Log P: -1.1426375
• 摩尔折射率: 102.927 cm^3
• 极化性: 39.675007 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -1.58
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 3