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

• ChemBase编号: 478285
• 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)CC1OCCNC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CC1CNCCO1)nc[nH]2
• InChI: InChI=1S/C19H29N5O4/c1-27-12-17(26)24-6-2-15-18(22-13-21-15)19(24)3-7-23(8-4-19)16(25)10-14-11-20-5-9-28-14/h13-14,20H,2-12H2,1H3,(H,21,22)
• InChIKey: WLECVAYHTVLZPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350008
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.491053
• LogD (pH = 7.4): -3.3597777
• Log P: -2.269817
• 摩尔折射率: 102.3959 cm^3
• 极化性: 39.82099 Å^3
• 极化表面积: 99.79 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: 2
• Log P: -1.76
• LOG S: -1.86
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 4