(2S,4S)-4-amino-N-methyl-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 464543
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)CCC1=C(CCCC1(C)C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1CCC1=C(C)CCCC1(C)C)N
• InChI: InChI=1S/C17H31N3O/c1-12-6-5-8-17(2,3)14(12)7-9-20-11-13(18)10-15(20)16(21)19-4/h13,15H,5-11,18H2,1-4H3,(H,19,21)/t13-,15-/m0/s1
• InChIKey: AITCUQAQKJMTEC-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-methyl-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.160372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.400776
• LogD (pH = 7.4): -0.65064687
• Log P: 1.3538067
• 摩尔折射率: 87.632 cm^3
• 极化性: 34.6112 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: 3.04
• LOG S: -3.94
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4