(2S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 790163
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1([C@H](C(=O)N(Cc2cc3c(non3)cc2)C)CCC1)C1CCNCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C18H25N5O2/c1-22(12-13-4-5-15-16(11-13)21-25-20-15)18(24)17-3-2-10-23(17)14-6-8-19-9-7-14/h4-5,11,14,17,19H,2-3,6-10,12H2,1H3/t17-/m0/s1
• InChIKey: LGFXZPSXZAFBCF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-piperidin-4-yl-L-prolinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2183967
• LogD (pH = 7.4): -2.2473457
• Log P: 0.64457005
• 摩尔折射率: 95.8204 cm^3
• 极化性: 37.868896 Å^3
• 极化表面积: 74.5 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: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.45
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4