(2S,4R)-1-[(3-chlorophenyl)methyl]-N,N-diethyl-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 644555
• 分子式: C27H32ClN3O
• 平均质量: 450.01548
• 单一同位素质量: 449.22339034
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NCc1c2c(ccc1)cccc2)Cc1cc(Cl)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1cccc2c1cccc2)CC
• InChI: InChI=1S/C27H32ClN3O/c1-3-30(4-2)27(32)26-16-24(19-31(26)18-20-9-7-13-23(28)15-20)29-17-22-12-8-11-21-10-5-6-14-25(21)22/h5-15,24,26,29H,3-4,16-19H2,1-2H3/t24-,26+/m1/s1
• InChIKey: DUDDXOJLXDHFPD-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-chlorophenyl)methyl]-N,N-diethyl-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-chlorophenyl)methyl]-N,N-diethyl-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-chlorobenzyl)-N,N-diethyl-4-[(1-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6403428
• LogD (pH = 7.4): 2.7481527
• Log P: 4.8604007
• 摩尔折射率: 132.702 cm^3
• 极化性: 53.127834 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 6.11
• LOG S: -3.97
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6