4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]-N-[(2R)-oxolan-2-ylmethyl]benzamide

• ChemBase编号: 616696
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(N1[C@H]2C[C@@H](C1)NC2)c1ccc(C(=O)NC[C@@H]2OCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1C[C@@H]2C[C@H]1CN2)NC[C@H]1CCCO1
• InChI: InChI=1S/C17H23N3O4S/c21-17(19-10-15-2-1-7-24-15)12-3-5-16(6-4-12)25(22,23)20-11-13-8-14(20)9-18-13/h3-6,13-15,18H,1-2,7-11H2,(H,19,21)/t13-,14-,15+/m0/s1
• InChIKey: ZMSYVVFHRVDYEF-SOUVJXGZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]-N-[(2R)-oxolan-2-ylmethyl]benzamide
• IUPAC传统名: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]-N-[(2R)-oxolan-2-ylmethyl]benzamide
• 别名: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylsulfonyl]-N-[(2R)-tetrahydro-2-furanylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.95024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0623493
• LogD (pH = 7.4): -1.6166533
• Log P: -0.008425318
• 摩尔折射率: 93.2313 cm^3
• 极化性: 36.941406 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.23
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4