methyl (2S,4R)-4-(dimethylamino)-1-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 825564
• 分子式: C18H28N2O5
• 平均质量: 352.42532
• 单一同位素质量: 352.19982201
• SMILES: [C@@]12(C(=O)N3[C@@H](C[C@H](C3)N(C)C)C(=O)OC)C(=O)O[C@@](C1(C)C)(CC2)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C)N(C)C
• InChI: InChI=1S/C18H28N2O5/c1-16(2)17(3)7-8-18(16,15(23)25-17)14(22)20-10-11(19(4)5)9-12(20)13(21)24-6/h11-12H,7-10H2,1-6H3/t11-,12+,17-,18+/m1/s1
• InChIKey: VNKUKHUKICGBQA-RTRLTSMRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-{[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-4-yl]carbonyl}pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6507087
• LogD (pH = 7.4): 0.12256359
• Log P: 0.9376872
• 摩尔折射率: 89.9486 cm^3
• 极化性: 36.02935 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.16
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4