(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(naphthalen-1-ylmethyl)amino]-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 501482
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c2c(ccc1)cccc2)C(C)C
• Canonical SMILES: CC(N1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1cccc2c1cccc2)C
• InChI: InChI=1S/C28H33N3O3/c1-19(2)31-17-23(30-16-22-8-5-7-21-6-3-4-9-24(21)22)15-25(31)28(32)29-13-12-20-10-11-26-27(14-20)34-18-33-26/h3-11,14,19,23,25,30H,12-13,15-18H2,1-2H3,(H,29,32)/t23-,25-/m0/s1
• InChIKey: RYIZHHPVCUXWFQ-ZCYQVOJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-[(naphthalen-1-ylmethyl)amino]-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-isopropyl-4-[(1-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.34465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.548639
• LogD (pH = 7.4): 1.8824278
• Log P: 4.0043416
• 摩尔折射率: 133.1926 cm^3
• 极化性: 53.71017 Å^3
• 极化表面积: 62.83 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: 5
• 质子供体: 2
• Log P: 4.75
• LOG S: -3.51
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7