1'-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 865905
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1onc(c1)C(C)C)nc[nH]2
• InChI: InChI=1S/C20H29N5O2/c1-4-8-25-9-5-15-18(22-13-21-15)20(25)6-10-24(11-7-20)19(26)17-12-16(14(2)3)23-27-17/h12-14H,4-11H2,1-3H3,(H,21,22)
• InChIKey: NQSUVIHODFHUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(3-isopropyl-1,2-oxazole-5-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(3-isopropylisoxazol-5-yl)carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63900787
• LogD (pH = 7.4): 0.8843475
• Log P: 1.4836239
• 摩尔折射率: 105.1484 cm^3
• 极化性: 39.429737 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.47
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4