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

• ChemBase编号: 715819
• 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)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NC1CCN(CC1)C
• InChI: InChI=1S/C24H34N4O/c1-3-25-24(29)23-15-22(26-21-10-12-27(2)13-11-21)17-28(23)16-18-8-9-19-6-4-5-7-20(19)14-18/h4-9,14,21-23,26H,3,10-13,15-17H2,1-2H3,(H,25,29)/t22-,23+/m1/s1
• InChIKey: HBYMFSSUUVTHFT-PKTZIBPZSA-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-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-[(1-methylpiperidin-4-yl)amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(1-methyl-4-piperidinyl)amino]-1-(2-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.774596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.189344
• LogD (pH = 7.4): -0.675991
• Log P: 1.978205
• 摩尔折射率: 119.0904 cm^3
• 极化性: 48.01407 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: -1.65
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5