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

• ChemBase编号: 572116
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: C1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C16H27N3O3/c1-18-9-10-19(14(21)15(5-6-15)12-22-2)11-16(18)4-3-13(20)17-8-7-16/h3-12H2,1-2H3,(H,17,20)
• InChIKey: FFSPPXUXIIBFRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.510993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0623012
• LogD (pH = 7.4): -1.3225814
• Log P: -0.74528944
• 摩尔折射率: 83.4496 cm^3
• 极化性: 32.6781 Å^3
• 极化表面积: 61.88 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: -1.07
• LOG S: -1.85
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3