N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 683339
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CC1CC(NC(C1)(C)C)(C)C)C1CC1)C(=O)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C20H35N3O2/c1-13(24)23-11-16(15-6-7-15)17(12-23)21-18(25)8-14-9-19(2,3)22-20(4,5)10-14/h14-17,22H,6-12H2,1-5H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: RLMNHWYFIXUADR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropyl-3-pyrrolidinyl]-2-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.9466305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4119928
• LogD (pH = 7.4): -1.9890425
• Log P: 0.8207966
• 摩尔折射率: 99.104 cm^3
• 极化性: 39.32225 Å^3
• 极化表面积: 61.44 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: 1.96
• LOG S: -3.42
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4