5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 480607
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1C[C@@H](O[C@@H](C1)C)C)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H27N3O4/c1-12-10-22(11-13(2)27-12)19(25)14-3-8-18-17(9-14)21-20(26)23(18)15-4-6-16(24)7-5-15/h3,8-9,12-13,15-16,24H,4-7,10-11H2,1-2H3,(H,21,26)/t12-,13+,15-,16-
• InChIKey: JKHKXIYDOYASBF-UCNSEENLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazol-2-one
• 别名: 5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-1-(trans-4-hydroxycyclohexyl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.736838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5156026
• LogD (pH = 7.4): 1.5156009
• Log P: 1.5156028
• 摩尔折射率: 102.5783 cm^3
• 极化性: 38.58816 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -2.73
• 极化表面积: 87.56 Å^2
• 可自由旋转的化学键: 2