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

• ChemBase编号: 472321
• 分子式: C31H38N4O3
• 平均质量: 514.65842
• 单一同位素质量: 514.2943911
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NC1CCN(CC1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CN1CCC(CC1)N[C@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C31H38N4O3/c1-34-15-12-25(13-16-34)33-26-18-28(31(36)32-14-11-22-9-10-29-30(17-22)38-21-37-29)35(20-26)19-24-7-4-6-23-5-2-3-8-27(23)24/h2-10,17,25-26,28,33H,11-16,18-21H2,1H3,(H,32,36)/t26-,28+/m1/s1
• InChIKey: OXEJVYGYPYXJLM-IAPPQJPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.398441
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0726113
• LogD (pH = 7.4): 0.54806364
• Log P: 3.2577648
• 摩尔折射率: 149.4763 cm^3
• 极化性: 60.032482 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.73
• LOG S: -3.05
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 8