(3R,5R)-5-(pyrrolidine-1-carbonyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 561034
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCc2cc3c(cc2)CCCC3)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H31N3O2/c26-21(24-13-16-7-8-17-5-1-2-6-18(17)11-16)19-12-20(15-23-14-19)22(27)25-9-3-4-10-25/h7-8,11,19-20,23H,1-6,9-10,12-15H2,(H,24,26)/t19-,20-/m1/s1
• InChIKey: PRWPOOOXLZEYEF-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-5-(pyrrolidine-1-carbonyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-5-(pyrrolidine-1-carbonyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-5-(pyrrolidin-1-ylcarbonyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.755231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.98058033
• LogD (pH = 7.4): 0.49552503
• Log P: 2.0544593
• 摩尔折射率: 106.9775 cm^3
• 极化性: 41.39044 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.0
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4