(1R,5S,6R,7S)-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 864358
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCCCN2c4c(CC2)cccc4)C=C3)CN(C1=O)C
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H25N3O3/c1-23-13-21-9-7-16(27-21)17(18(21)20(23)26)19(25)22-10-4-11-24-12-8-14-5-2-3-6-15(14)24/h2-3,5-7,9,16-18H,4,8,10-13H2,1H3,(H,22,25)/t16-,17-,18+,21-/m0/s1
• InChIKey: NNBZPCAINFYOPU-UGNRZPKXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,5S,6R,7S)-N-[3-(2,3-dihydroindol-1-yl)propyl]-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (1R*,5S*,6R*,7S*)-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.602937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52418095
• LogD (pH = 7.4): 0.5810993
• Log P: 0.58187544
• 摩尔折射率: 103.363 cm^3
• 极化性: 38.98028 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5