6-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 538009
• 分子式: C29H37N5O
• 平均质量: 471.63698
• 单一同位素质量: 471.29981083
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(Cc1cc3c(N(CCC3)C)cc1)CC2
• Canonical SMILES: CN1CCCc2c1ccc(c2)CN1CCC2(CC1)CC2C(=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C29H37N5O/c1-32-15-5-6-22-18-21(9-10-25(22)32)20-34-16-12-29(13-17-34)19-23(29)28(35)30-14-11-27-31-24-7-3-4-8-26(24)33(27)2/h3-4,7-10,18,23H,5-6,11-17,19-20H2,1-2H3,(H,30,35)
• InChIKey: AHOQDUMRYMJGHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-6-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-6-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.84209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31659436
• LogD (pH = 7.4): 2.1404223
• Log P: 3.6649146
• 摩尔折射率: 141.7084 cm^3
• 极化性: 55.2632 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.1
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6