N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 600145
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC(=O)CCC1(NC(=O)CC1)Cc1occc1)(C)C
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccco1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H32N2O3/c1-22(2)17-6-5-16(19(22)14-17)9-12-24-20(26)7-10-23(11-8-21(27)25-23)15-18-4-3-13-28-18/h3-5,13,17,19H,6-12,14-15H2,1-2H3,(H,24,26)(H,25,27)/t17-,19-,23?/m0/s1
• InChIKey: MZXAIHDYCOMZBZ-VGNWIJSDSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.794095
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.997125
• LogD (pH = 7.4): 1.9971251
• Log P: 1.9971253
• 摩尔折射率: 108.9352 cm^3
• 极化性: 42.17297 Å^3
• 极化表面积: 71.34 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: 2
• Log P: 3.31
• LOG S: -3.38
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 8