(3R,4R)-4-methyl-1-(2-methyl-1,3-benzoxazole-6-carbonyl)-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 749810
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C17H22N2O3/c1-10(2)17(21)9-19(8-11(17)3)16(20)13-5-6-14-15(7-13)22-12(4)18-14/h5-7,10-11,21H,8-9H2,1-4H3/t11-,17-/m1/s1
• InChIKey: SAZHXTCZKNGRCB-PIGZYNQJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-methyl-1-(2-methyl-1,3-benzoxazole-6-carbonyl)-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-isopropyl-4-methyl-1-(2-methyl-1,3-benzoxazole-6-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[(2-methyl-1,3-benzoxazol-6-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.951295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6464119
• LogD (pH = 7.4): 1.6464176
• Log P: 1.6464179
• 摩尔折射率: 82.9447 cm^3
• 极化性: 33.04465 Å^3
• 极化表面积: 66.57 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: 1
• Log P: 0.82
• LOG S: -2.11
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2