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

• ChemBase编号: 488271
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC1CCN(CC1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NC1CCN(CC1)C
• InChI: InChI=1S/C24H34N4O/c1-3-25-24(29)23-15-21(26-20-11-13-27(2)14-12-20)17-28(23)16-19-9-6-8-18-7-4-5-10-22(18)19/h4-10,20-21,23,26H,3,11-17H2,1-2H3,(H,25,29)/t21-,23+/m1/s1
• InChIKey: ZFIJTWHNBJLVCK-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.820041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3700044
• LogD (pH = 7.4): -0.73847014
• Log P: 1.978205
• 摩尔折射率: 119.0904 cm^3
• 极化性: 48.014843 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -1.76
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5