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

• ChemBase编号: 513256
• 分子式: C30H38N4O
• 平均质量: 470.64892
• 单一同位素质量: 470.30456186
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC1CCN(Cc2ccccc2)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C30H38N4O/c1-2-31-30(35)29-19-28(22-34(29)21-24-12-13-25-10-6-7-11-26(25)18-24)32-27-14-16-33(17-15-27)20-23-8-4-3-5-9-23/h3-13,18,27-29,32H,2,14-17,19-22H2,1H3,(H,31,35)/t28-,29+/m1/s1
• InChIKey: NCIXIFHSDQTDRT-WDYNHAJCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.774597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.497957
• LogD (pH = 7.4): 1.0271801
• Log P: 3.702678
• 摩尔折射率: 143.703 cm^3
• 极化性: 57.649647 Å^3
• 极化表面积: 47.61 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: 4
• 质子供体: 2
• Log P: 4.36
• LOG S: -3.19
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7