3-(2-{5-methyl-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: 471423
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)CCn1c(=O)oc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C20H25N5O2/c1-23-9-6-15-18(22-14-21-15)20(23)7-10-24(11-8-20)12-13-25-16-4-2-3-5-17(16)27-19(25)26/h2-5,14H,6-13H2,1H3,(H,21,22)
• InChIKey: PKRSROMJMYZXSM-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}ethyl)-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}ethyl)-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)ethyl]-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 12.955642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.729978
• LogD (pH = 7.4): -0.3217785
• Log P: 0.88795364
• 摩尔折射率: 103.2328 cm^3
• 极化性: 39.647552 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.99
• 极化表面积: 70.3 Å^2
• 可自由旋转的化学键: 3