(2S,4R)-4-amino-N-methyl-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 789975
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C/C(=C\CC(C)C)/c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C/C(=C\CC(C)C)/c1ccccc1)N
• InChI: InChI=1S/C19H29N3O/c1-14(2)9-10-16(15-7-5-4-6-8-15)12-22-13-17(20)11-18(22)19(23)21-3/h4-8,10,14,17-18H,9,11-13,20H2,1-3H3,(H,21,23)/b16-10+/t17-,18+/m1/s1
• InChIKey: HDEDBZUUJWEJRT-NCNAPHLGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.043928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8495078
• LogD (pH = 7.4): 0.31644693
• Log P: 2.2580004
• 摩尔折射率: 96.0171 cm^3
• 极化性: 37.661137 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.21
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6