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

• ChemBase编号: 434614
• 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)NCC)C[C@H](C1)NCc1cc2c(cc1)cccc2)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCC)NCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H38N4O/c1-3-13-29-14-11-24(12-15-29)30-19-23(17-25(30)26(31)27-4-2)28-18-20-9-10-21-7-5-6-8-22(21)16-20/h5-10,16,23-25,28H,3-4,11-15,17-19H2,1-2H3,(H,27,31)/t23-,25+/m1/s1
• InChIKey: LLOJCDLGLVBLBT-NOZRDPDXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.810171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6852722
• LogD (pH = 7.4): -1.2026206
• Log P: 2.8575354
• 摩尔折射率: 128.363 cm^3
• 极化性: 51.70749 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: 3.83
• LOG S: -2.91
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5