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

• ChemBase编号: 685480
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)CCn1c(=O)oc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C22H29N5O2/c1-2-10-26-11-7-17-20(24-16-23-17)22(26)8-12-25(13-9-22)14-15-27-18-5-3-4-6-19(18)29-21(27)28/h3-6,16H,2,7-15H2,1H3,(H,23,24)
• InChIKey: BTOIMKMMJOMQMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6978376
• LogD (pH = 7.4): 0.63145405
• Log P: 1.767284
• 摩尔折射率: 112.5054 cm^3
• 极化性: 43.327656 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.11
• 极化表面积: 70.3 Å^2
• 可自由旋转的化学键: 5