(1R,2S,9R)-11-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 459227
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(C(=O)N2C[C@@H]3[C@H]4N(C(=O)CCC4)C[C@@H](C2)C3)[nH]c2c(c1)scc2
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)C(=O)c1[nH]c2c(c1)scc2
• InChI: InChI=1S/C18H21N3O2S/c22-17-3-1-2-15-12-6-11(9-21(15)17)8-20(10-12)18(23)14-7-16-13(19-14)4-5-24-16/h4-5,7,11-12,15,19H,1-3,6,8-10H2/t11?,12?,15-/m0/s1
• InChIKey: UPDVEZIDPVLCLM-QOZQQMKHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1R,5R,11aS)-3-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• Acid pKa: 9.812715
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1521549
• LogD (pH = 7.4): 1.1507039
• Log P: 1.152174
• 摩尔折射率: 92.4319 cm^3
• 极化性: 36.304546 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.44
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1