(2S,4S)-4-amino-1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 467015
• 分子式: C17H32N4O2
• 平均质量: 324.46158
• 单一同位素质量: 324.25252628
• SMILES: N1([C@H](C(=O)NCC2(N3CCOCC3)CCCCC2)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCC1(CCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C17H32N4O2/c1-20-12-14(18)11-15(20)16(22)19-13-17(5-3-2-4-6-17)21-7-9-23-10-8-21/h14-15H,2-13,18H2,1H3,(H,19,22)/t14-,15-/m0/s1
• InChIKey: ODSSKMQOTYTSCG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.734381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8894014
• LogD (pH = 7.4): -2.226164
• Log P: -0.028756114
• 摩尔折射率: 91.0507 cm^3
• 极化性: 36.335384 Å^3
• 极化表面积: 70.83 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: -0.4
• LOG S: -2.54
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4