5-ethyl-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 335386
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)[C@@H]1NCc3c(C1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)[C@@H]1NCc3c(C1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H29N5O/c1-2-27-10-7-18-20(25-15-24-18)22(27)8-11-26(12-9-22)21(28)19-13-16-5-3-4-6-17(16)14-23-19/h3-6,15,19,23H,2,7-14H2,1H3,(H,24,25)/t19-/m1/s1
• InChIKey: YXJCCKDTSYDPDU-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4020967
• LogD (pH = 7.4): -0.18796581
• Log P: 0.93225664
• 摩尔折射率: 110.6433 cm^3
• 极化性: 42.666367 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.19
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2