(2S,4S)-4-amino-1-{[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 666401
• 分子式: C17H29N3O4S
• 平均质量: 371.49486
• 单一同位素质量: 371.18787742
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@@H](C1)N)C[C@@]12C([C@@H](CC1=O)CC2)(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)C[C@]12CC[C@@H](C2(C)C)CC1=O)N
• InChI: InChI=1S/C17H29N3O4S/c1-4-19-15(22)13-8-12(18)9-20(13)25(23,24)10-17-6-5-11(7-14(17)21)16(17,2)3/h11-13H,4-10,18H2,1-3H3,(H,19,22)/t11-,12+,13+,17-/m1/s1
• InChIKey: SVPYSHFZGHJNHQ-ZOPJHEKZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl}-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-({[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methyl}sulfonyl)-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.215391
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.415343
• LogD (pH = 7.4): -2.053781
• Log P: -0.5302176
• 摩尔折射率: 93.8033 cm^3
• 极化性: 38.038387 Å^3
• 极化表面积: 109.57 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: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.78
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 4