(2S,4S)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(pentan-3-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 395974
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(CC)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NC(CC)CC
• InChI: InChI=1S/C23H33N3O/c1-4-19(5-2)25-20-14-22(23(27)24-6-3)26(16-20)15-18-12-9-11-17-10-7-8-13-21(17)18/h7-13,19-20,22,25H,4-6,14-16H2,1-3H3,(H,24,27)/t20-,22-/m0/s1
• InChIKey: XRVPSURQZICULD-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(pentan-3-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-(pentan-3-ylamino)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(1-ethylpropyl)amino]-1-(1-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 16.022835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22437221
• LogD (pH = 7.4): 1.0261636
• Log P: 3.7698267
• 摩尔折射率: 111.8547 cm^3
• 极化性: 45.39191 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.41
• LOG S: -2.51
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5