6-{[(1R,5S,6R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 758912
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H]([C@@H]2CN(C)C)C1)c1cc2NC(=O)COc2cc1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2)C
• InChI: InChI=1S/C16H21N3O4S/c1-18(2)6-11-12-7-19(8-13(11)12)24(21,22)10-3-4-15-14(5-10)17-16(20)9-23-15/h3-5,11-13H,6-9H2,1-2H3,(H,17,20)/t11-,12-,13+
• InChIKey: NKCKHJUIWPLURX-XYYAHUGASA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1R,5S,6R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[(1R,5S,6R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-ylsulfonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-({(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}sulfonyl)-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.372586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.717607
• LogD (pH = 7.4): -2.4480705
• Log P: -0.47291052
• 摩尔折射率: 90.9845 cm^3
• 极化性: 35.29246 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: -0.03
• LOG S: -3.05
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3