5-cyclopropanecarbonyl-1'-[(3-methyl-1H-indol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 344412
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1[nH]c3c(c1C)cccc3)CC2
• Canonical SMILES: Cc1c(CN2CCC3(CC2)N(CCc2c3nc[nH]2)C(=O)C2CC2)[nH]c2c1cccc2
• InChI: InChI=1S/C24H29N5O/c1-16-18-4-2-3-5-19(18)27-21(16)14-28-12-9-24(10-13-28)22-20(25-15-26-22)8-11-29(24)23(30)17-6-7-17/h2-5,15,17,27H,6-14H2,1H3,(H,25,26)
• InChIKey: BCMHHEBQPWADRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(3-methyl-1H-indol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(3-methyl-1H-indol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(3-methyl-1H-indol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.86573976
• LogD (pH = 7.4): 1.1135564
• Log P: 2.127134
• 摩尔折射率: 118.1099 cm^3
• 极化性: 46.356525 Å^3
• 极化表面积: 68.02 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: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.65
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3