(2R)-2-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 785392
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: C(=O)([C@@]1(NCCC1)C)NCc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C([C@@]1(C)CCCN1)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C17H24N2O/c1-17(9-4-10-19-17)16(20)18-12-13-7-8-14-5-2-3-6-15(14)11-13/h7-8,11,19H,2-6,9-10,12H2,1H3,(H,18,20)/t17-/m1/s1
• InChIKey: PNBYCGBZJKCFOE-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-2-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: 2-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-D-prolinamide

理论计算性质

JChem

• Acid pKa: 15.633818
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.28460637
• LogD (pH = 7.4): 0.489024
• Log P: 2.9290853
• 摩尔折射率: 81.5913 cm^3
• 极化性: 31.711796 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.53
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3