3-(2-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 618820
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C20H23N5O3/c1-23-9-6-14-18(22-13-21-14)20(23)7-10-24(11-8-20)17(26)12-25-15-4-2-3-5-16(15)28-19(25)27/h2-5,13H,6-12H2,1H3,(H,21,22)
• InChIKey: IFFNVAPGQBTHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-(2-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-1,3-benzoxazol-2-one
• 别名: 3-[2-(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-2-oxoethyl]-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 12.95311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.769503
• LogD (pH = 7.4): -0.36348203
• Log P: -0.012298062
• 摩尔折射率: 102.9139 cm^3
• 极化性: 39.359623 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.84
• 极化表面积: 87.37 Å^2
• 可自由旋转的化学键: 2