1-{1'-[2-(morpholin-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 834697
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CC1NCCOC1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CC1COCCN1)nc[nH]2
• InChI: InChI=1S/C19H29N5O3/c1-2-16(25)24-7-3-15-18(22-13-21-15)19(24)4-8-23(9-5-19)17(26)11-14-12-27-10-6-20-14/h13-14,20H,2-12H2,1H3,(H,21,22)
• InChIKey: NPSJBXHFPUQWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(morpholin-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[2-(morpholin-3-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-(morpholin-3-ylacetyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1383433
• LogD (pH = 7.4): -1.9793692
• Log P: -1.3951597
• 摩尔折射率: 100.5694 cm^3
• 极化性: 39.095062 Å^3
• 极化表面积: 90.56 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: -1.13
• LOG S: -2.28
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3