N-[2-(3-methoxyphenyl)ethyl]-6-(1-phenylcyclopropanecarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 325058
• 分子式: C27H32N2O3
• 平均质量: 432.55458
• 单一同位素质量: 432.24129289
• SMILES: C1(C(=O)N2CCC3(C(C3)C(=O)NCCc3cc(OC)ccc3)CC2)(CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C27H32N2O3/c1-32-22-9-5-6-20(18-22)10-15-28-24(30)23-19-26(23)13-16-29(17-14-26)25(31)27(11-12-27)21-7-3-2-4-8-21/h2-9,18,23H,10-17,19H2,1H3,(H,28,30)
• InChIKey: RVSBAJRWXZMEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-6-(1-phenylcyclopropanecarbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-6-(1-phenylcyclopropanecarbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(3-methoxyphenyl)ethyl]-6-[(1-phenylcyclopropyl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.547076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3553255
• LogD (pH = 7.4): 3.3553257
• Log P: 3.3553257
• 摩尔折射率: 124.4076 cm^3
• 极化性: 48.44984 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6