[(2S,4R)-4-(dimethylamino)-1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 447323
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(N1C[C@@H](C[C@H]1CO)N(C)C)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc2c(c1)OCCN2C)N(C)C
• InChI: InChI=1S/C16H25N3O4S/c1-17(2)12-8-13(11-20)19(10-12)24(21,22)14-4-5-15-16(9-14)23-7-6-18(15)3/h4-5,9,12-13,20H,6-8,10-11H2,1-3H3/t12-,13+/m1/s1
• InChIKey: GTSMWZHSTOJOQU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-ylsulfonyl)pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-(dimethylamino)-1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.060696
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9539608
• LogD (pH = 7.4): -0.27631178
• Log P: 0.14198782
• 摩尔折射率: 93.4803 cm^3
• 极化性: 36.5651 Å^3
• 极化表面积: 73.32 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: 1.62
• LOG S: -2.17
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3