(1S)-N,2,2,3-tetramethyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxamide

• ChemBase编号: 676469
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nc(C2(C([C@@H](C(=O)NC)CC2)(C)C)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CNC(=O)[C@H]1CCC(C1(C)C)(C)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H29N5O2/c1-12-16(14-7-9-23-10-13(14)11-24-12)17-25-19(28-26-17)21(4)8-6-15(18(27)22-5)20(21,2)3/h11,15,23H,6-10H2,1-5H3,(H,22,27)/t15-,21?/m1/s1
• InChIKey: XUNQPOGONCYBPK-RBFZIWAESA-N

名称和登记号

名称

• IUPAC标准名: (1S)-N,2,2,3-tetramethyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S)-N,2,2,3-tetramethyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxamide
• 别名: (1S*,3S*)-N,2,2,3-tetramethyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.18787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.70536536
• LogD (pH = 7.4): 0.8550038
• Log P: 2.400919
• 摩尔折射率: 118.6028 cm^3
• 极化性: 41.722916 Å^3
• 极化表面积: 92.94 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: 6
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.7
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3