3-{3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-3-oxopropyl}-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 592722
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)CCn1c(=O)oc2c1cc(C)cc2)C
• InChI: InChI=1S/C21H30N2O4/c1-14(2)11-16-13-22(10-8-21(16,4)26)19(24)7-9-23-17-12-15(3)5-6-18(17)27-20(23)25/h5-6,12,14,16,26H,7-11,13H2,1-4H3/t16-,21+/m0/s1
• InChIKey: QVHQMJXJAQLTGU-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-3-oxopropyl}-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-3-oxopropyl}-5-methyl-1,3-benzoxazol-2-one
• 别名: 3-{3-[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]-3-oxopropyl}-5-methyl-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 14.707173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3186357
• LogD (pH = 7.4): 2.318636
• Log P: 2.318636
• 摩尔折射率: 103.3504 cm^3
• 极化性: 40.123833 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.83
• 极化表面积: 75.68 Å^2
• 可自由旋转的化学键: 5