2-methoxy-1-{1'-[2-(morpholin-4-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 515099
• 分子式: C19H29N5O4
• 平均质量: 391.46466
• 单一同位素质量: 391.22195443
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CN1CCOCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CN1CCOCC1)nc[nH]2
• InChI: InChI=1S/C19H29N5O4/c1-27-13-17(26)24-5-2-15-18(21-14-20-15)19(24)3-6-23(7-4-19)16(25)12-22-8-10-28-11-9-22/h14H,2-13H2,1H3,(H,20,21)
• InChIKey: HVDOIHBABLCJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[2-(morpholin-4-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[2-(morpholin-4-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-(morpholin-4-ylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0834455
• LogD (pH = 7.4): -2.2053175
• Log P: -2.183549
• 摩尔折射率: 103.321 cm^3
• 极化性: 39.82099 Å^3
• 极化表面积: 91.0 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: 6
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.74
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 4