N'-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N,N-dimethyl-N'-[(3S)-2-oxoazepan-3-yl]butanediamide

• ChemBase编号: 384964
• 分子式: C31H45N3O5
• 平均质量: 539.7061
• 单一同位素质量: 539.33592156
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)CCC(=O)N(C)C)Cc1cc(c(cc1)OCCC1=CC[C@@H]2C([C@H]1C2)(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCCC1=CC[C@H]2C[C@@H]1C2(C)C)CN([C@H]1CCCCNC1=O)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C31H45N3O5/c1-31(2)23-11-10-22(24(31)19-23)15-17-39-26-12-9-21(18-27(26)38-5)20-34(25-8-6-7-16-32-30(25)37)29(36)14-13-28(35)33(3)4/h9-10,12,18,23-25H,6-8,11,13-17,19-20H2,1-5H3,(H,32,37)/t23-,24-,25-/m0/s1
• InChIKey: BJUPHMADETYGKJ-SDHOMARFSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N,N-dimethyl-N'-[(3S)-2-oxoazepan-3-yl]butanediamide
• IUPAC传统名: N'-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N,N-dimethyl-N'-[(3S)-2-oxoazepan-3-yl]succinamide
• 别名: N-(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-N',N'-dimethyl-N-[(3S)-2-oxo-3-azepanyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.916196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5766344
• LogD (pH = 7.4): 2.5766342
• Log P: 2.5766344
• 摩尔折射率: 151.9887 cm^3
• 极化性: 58.924072 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.82
• LOG S: -4.52
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 10