(1R,5S,6R,7S)-3-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 530219
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCc2c4c(sc2)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)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H22N2O3S/c1-21-10-19-7-6-13(24-19)15(16(19)18(21)23)17(22)20-8-11-9-25-14-5-3-2-4-12(11)14/h6-7,9,13,15-16H,2-5,8,10H2,1H3,(H,20,22)/t13-,15-,16+,19-/m0/s1
• InChIKey: ZRGNDCLIJBSMOQ-AMVTXUCVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,5S,6R,7S)-3-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (1R*,5S*,6R*,7S*)-3-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.32498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6618711
• LogD (pH = 7.4): 1.6618712
• Log P: 1.6618712
• 摩尔折射率: 95.8091 cm^3
• 极化性: 36.43779 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.82
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3