1-(1'-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethan-1-one

• ChemBase编号: 731455
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CN1[C@@H]3C[C@H](C1)CC3)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CN1C[C@H]3C[C@@H]1CC3)nc[nH]2
• InChI: InChI=1S/C21H31N5O3/c1-29-13-19(28)26-7-4-17-20(23-14-22-17)21(26)5-8-24(9-6-21)18(27)12-25-11-15-2-3-16(25)10-15/h14-16H,2-13H2,1H3,(H,22,23)/t15-,16+/m1/s1
• InChIKey: HZEUDNMRIJZKOZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(1'-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethanone
• 别名: 1'-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.354057
• LogD (pH = 7.4): -2.1410959
• Log P: -1.1634754
• 摩尔折射率: 108.7987 cm^3
• 极化性: 42.045128 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.5
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4