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

• ChemBase编号: 740258
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC1CCN(CC1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NC1CCN(CC1)C)CC
• InChI: InChI=1S/C26H38N4O/c1-4-29(5-2)26(31)25-17-23(27-22-13-15-28(3)16-14-22)19-30(25)18-21-11-8-10-20-9-6-7-12-24(20)21/h6-12,22-23,25,27H,4-5,13-19H2,1-3H3/t23-,25+/m1/s1
• InChIKey: PSHXMJGLBWRFOF-NOZRDPDXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9664147
• LogD (pH = 7.4): -0.23756988
• Log P: 2.5586889
• 摩尔折射率: 128.7357 cm^3
• 极化性: 51.708233 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -1.53
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5