6-{[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 594481
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)c1cc2oc(=O)[nH]c2cc1
• Canonical SMILES: O=c1oc2c([nH]1)ccc(c2)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H23N3O4S/c22-18-19-16-6-5-15(7-17(16)25-18)26(23,24)21-10-13-3-4-14(11-21)20(9-13)8-12-1-2-12/h5-7,12-14H,1-4,8-11H2,(H,19,22)/t13-,14-/m1/s1
• InChIKey: CWHNWJCPSTWGDH-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]-3H-1,3-benzoxazol-2-one
• 别名: 6-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 9.268307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0216148
• LogD (pH = 7.4): 0.74628174
• Log P: 1.336945
• 摩尔折射率: 98.029 cm^3
• 极化性: 38.2331 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.33
• 极化表面积: 86.62 Å^2
• 可自由旋转的化学键: 3