7'-methoxy-1,3',4',5,6,7-hexahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,2'-naphthalene]

• ChemBase编号: 506823
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c12C3(Cc4c(CC3)ccc(c4)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc2c(c1)CC1(CC2)NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H19N3O/c1-20-13-3-2-11-4-6-16(9-12(11)8-13)15-14(5-7-19-16)17-10-18-15/h2-3,8,10,19H,4-7,9H2,1H3,(H,17,18)
• InChIKey: WHEASAASSFRGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7'-methoxy-1,3',4',5,6,7-hexahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,2'-naphthalene]
• IUPAC传统名: 7'-methoxy-1,3',4',5,6,7-hexahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,2'-naphthalene]
• 别名: 7'-methoxy-1,3',4',5,6,7-hexahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,2'-naphthalene]

理论计算性质

JChem

• Acid pKa: 12.957099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.73440814
• LogD (pH = 7.4): 0.81472176
• Log P: 1.8536191
• 摩尔折射率: 78.4875 cm^3
• 极化性: 30.133116 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.41
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 1