4-[3-(difluoromethoxy)benzoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 506940
• 分子式: C18H23F2N3O3
• 平均质量: 367.3903264
• 单一同位素质量: 367.17074805
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cccc(c1)OC(F)F
• InChI: InChI=1S/C18H23F2N3O3/c1-22-9-10-23(12-18(22)6-5-15(24)21-8-7-18)16(25)13-3-2-4-14(11-13)26-17(19)20/h2-4,11,17H,5-10,12H2,1H3,(H,21,24)
• InChIKey: HUNDCNUQHQAAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(difluoromethoxy)benzoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[3-(difluoromethoxy)benzoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[3-(difluoromethoxy)benzoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.149177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.111368
• LogD (pH = 7.4): 0.6227054
• Log P: 1.1798061
• 摩尔折射率: 92.1661 cm^3
• 极化性: 34.914795 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: 0.4
• LOG S: -2.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3