6-{[3-(benzyloxy)phenyl]methyl}-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 655096
• 分子式: C29H33N3O2
• 平均质量: 455.59122
• 单一同位素质量: 455.25727731
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(Cc1cc(OCc3ccccc3)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccc(c1)OCc1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C29H33N3O2/c33-28(31-16-12-25-10-4-5-15-30-25)27-20-29(27)13-17-32(18-14-29)21-24-9-6-11-26(19-24)34-22-23-7-2-1-3-8-23/h1-11,15,19,27H,12-14,16-18,20-22H2,(H,31,33)
• InChIKey: RENJNBSBZKZBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(benzyloxy)phenyl]methyl}-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[3-(benzyloxy)phenyl]methyl}-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(benzyloxy)benzyl]-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.493509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9910359
• LogD (pH = 7.4): 2.7836637
• Log P: 3.9199142
• 摩尔折射率: 134.6317 cm^3
• 极化性: 52.68625 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.55
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9