(2S,4S)-4-amino-1-[1-(2,3-dimethylphenyl)piperidin-4-yl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 327371
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)C1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)c1cccc(c1C)C)N
• InChI: InChI=1S/C20H32N4O/c1-4-22-20(25)19-12-16(21)13-24(19)17-8-10-23(11-9-17)18-7-5-6-14(2)15(18)3/h5-7,16-17,19H,4,8-13,21H2,1-3H3,(H,22,25)/t16-,19-/m0/s1
• InChIKey: MVACLMNLFKGDSD-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[1-(2,3-dimethylphenyl)piperidin-4-yl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[1-(2,3-dimethylphenyl)piperidin-4-yl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[1-(2,3-dimethylphenyl)piperidin-4-yl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.666118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9793497
• LogD (pH = 7.4): -0.24441855
• Log P: 1.7496376
• 摩尔折射率: 103.8339 cm^3
• 极化性: 39.906624 Å^3
• 极化表面积: 61.6 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: 2.35
• LOG S: -3.72
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4