4-[1-(hydroxymethyl)cyclopropanecarbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 823754
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: C1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C15H25N3O3/c1-17-8-9-18(13(21)14(11-19)4-5-14)10-15(17)3-2-12(20)16-7-6-15/h19H,2-11H2,1H3,(H,16,20)
• InChIKey: GGZYCOXASUTVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(hydroxymethyl)cyclopropanecarbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[1-(hydroxymethyl)cyclopropanecarbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.442445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7054276
• LogD (pH = 7.4): -1.9657079
• Log P: -1.3884159
• 摩尔折射率: 78.6984 cm^3
• 极化性: 30.773932 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.7
• LOG S: -1.21
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2