N-[2-(2-methoxyphenyl)ethyl]-6-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 352268
• 分子式: C27H38N2O2
• 平均质量: 422.60282
• 单一同位素质量: 422.29332847
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C27H38N2O2/c1-20(2)22-10-8-21(9-11-22)19-29-16-13-27(14-17-29)18-24(27)26(30)28-15-12-23-6-4-5-7-25(23)31-3/h4-8,22,24H,1,9-19H2,2-3H3,(H,28,30)/t22-,24?/m1/s1
• InChIKey: YPPAXFLEVCRTMY-LETIRJCYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-6-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-6-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.708203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87699866
• LogD (pH = 7.4): 2.4309144
• Log P: 4.1164355
• 摩尔折射率: 128.1349 cm^3
• 极化性: 49.76729 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.47
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7