(2S,4S)-N,N-diethyl-1-methyl-4-[4-(pyrrolidin-1-yl)benzamido]pyrrolidine-2-carboxamide

• ChemBase编号: 568178
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: [C@@H]1(N(C[C@@H](NC(=O)c2ccc(N3CCCC3)cc2)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc(cc1)N1CCCC1)CC
• InChI: InChI=1S/C21H32N4O2/c1-4-24(5-2)21(27)19-14-17(15-23(19)3)22-20(26)16-8-10-18(11-9-16)25-12-6-7-13-25/h8-11,17,19H,4-7,12-15H2,1-3H3,(H,22,26)/t17-,19-/m0/s1
• InChIKey: ZZCYKKWTTREFKO-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-1-methyl-4-[4-(pyrrolidin-1-yl)benzamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-1-methyl-4-[4-(pyrrolidin-1-yl)benzamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-1-methyl-4-[(4-pyrrolidin-1-ylbenzoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.774851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.059629343
• LogD (pH = 7.4): 1.4270452
• Log P: 1.572215
• 摩尔折射率: 109.5311 cm^3
• 极化性: 41.357754 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 1.3
• LOG S: -3.03
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6