1-{1'-[(1R,3S)-3-aminocyclohexanecarbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase编号: 668556
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@H]1C[C@@H](N)CCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H]1CCC[C@@H](C1)N)nc[nH]2
• InChI: InChI=1S/C20H31N5O3/c1-28-12-17(26)25-8-5-16-18(23-13-22-16)20(25)6-9-24(10-7-20)19(27)14-3-2-4-15(21)11-14/h13-15H,2-12,21H2,1H3,(H,22,23)/t14-,15+/m1/s1
• InChIKey: MGGDSVVCFICBOR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(1R,3S)-3-aminocyclohexanecarbonyl]-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'-[(1R,3S)-3-aminocyclohexanecarbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: ((1S*,3R*)-3-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}cyclohexyl)amine

理论计算性质

JChem

• Acid pKa: 12.353252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.71571
• LogD (pH = 7.4): -3.8694093
• Log P: -1.2366451
• 摩尔折射率: 105.3467 cm^3
• 极化性: 40.92944 Å^3
• 极化表面积: 104.55 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: 2
• Log P: -0.29
• LOG S: -3.1
• 极化表面积: 104.55 Å^2
• 可自由旋转的化学键: 3