6-{[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 748998
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)c1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H25N3O4S/c23-19-12-26-18-6-5-16(7-17(18)20-19)27(24,25)22-10-14-3-4-15(11-22)21(9-14)8-13-1-2-13/h5-7,13-15H,1-4,8-12H2,(H,20,23)/t14-,15-/m1/s1
• InChIKey: SYDCSKCYHXQIRP-HUUCEWRRSA-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}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.366496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6298519
• LogD (pH = 7.4): 0.14423816
• Log P: 1.0057799
• 摩尔折射率: 102.5899 cm^3
• 极化性: 40.072765 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: 1.78
• LOG S: -3.57
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3