5-methyl-1'-[4-(pyrrolidin-1-yl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 641201
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1ccc(N3CCCC3)cc1)CC2
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H29N5O/c1-25-13-8-19-20(24-16-23-19)22(25)9-14-27(15-10-22)21(28)17-4-6-18(7-5-17)26-11-2-3-12-26/h4-7,16H,2-3,8-15H2,1H3,(H,23,24)
• InChIKey: JPKQNCDBDLNNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[4-(pyrrolidin-1-yl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[4-(pyrrolidin-1-yl)benzoyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-(4-pyrrolidin-1-ylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31517726
• LogD (pH = 7.4): 1.1007833
• Log P: 1.458696
• 摩尔折射率: 112.733 cm^3
• 极化性: 42.0632 Å^3
• 极化表面积: 55.47 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: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.92
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 2