(2S,4S)-4-amino-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 327934
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)CC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C18H31N3O/c1-11(2)20-17(22)16-8-14(19)10-21(16)9-12-5-6-13-7-15(12)18(13,3)4/h5,11,13-16H,6-10,19H2,1-4H3,(H,20,22)/t13-,14-,15-,16-/m0/s1
• InChIKey: CFWJHXVUPXUKHZ-VGWMRTNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.853783
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2663488
• LogD (pH = 7.4): -0.71099347
• Log P: 1.2609109
• 摩尔折射率: 90.4564 cm^3
• 极化性: 35.72197 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.81
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4