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

• ChemBase编号: 410600
• 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(Cc1[nH]c3c(c1C)cc(cc3)OC)CC2
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H29N5O/c1-15-17-12-16(28-3)4-5-18(17)25-20(15)13-27-10-7-22(8-11-27)21-19(23-14-24-21)6-9-26(22)2/h4-5,12,14,25H,6-11,13H2,1-3H3,(H,23,24)
• InChIKey: VXTCJLTYFFDEIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7912326
• LogD (pH = 7.4): 0.98031026
• Log P: 1.9627723
• 摩尔折射率: 112.9027 cm^3
• 极化性: 44.329216 Å^3
• 极化表面积: 60.18 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.46
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 3