(2S,4R)-1-benzyl-N,N-diethyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 648809
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NCc1c2c(ccc1OC)cccc2)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1c(OC)ccc2c1cccc2)CC
• InChI: InChI=1S/C28H35N3O2/c1-4-30(5-2)28(32)26-17-23(20-31(26)19-21-11-7-6-8-12-21)29-18-25-24-14-10-9-13-22(24)15-16-27(25)33-3/h6-16,23,26,29H,4-5,17-20H2,1-3H3/t23-,26+/m1/s1
• InChIKey: HUYYZYBJJCTCJO-BVAGGSTKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-benzyl-N,N-diethyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-benzyl-N,N-diethyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-1-benzyl-N,N-diethyl-4-{[(2-methoxy-1-naphthyl)methyl]amino}-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85982084
• LogD (pH = 7.4): 2.525277
• Log P: 4.098685
• 摩尔折射率: 134.3604 cm^3
• 极化性: 53.809006 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.32
• LOG S: -3.04
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6