(3S,5R)-N3-cyclopropyl-N5-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 525079
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: [C@H]1(C(=O)NC2CC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)NC1CC1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C23H33N3O2/c1-15(2)12-26-13-18(22(27)24-20-8-9-20)10-19(14-26)23(28)25-21-7-6-16-4-3-5-17(16)11-21/h6-7,11,15,18-20H,3-5,8-10,12-14H2,1-2H3,(H,24,27)(H,25,28)/t18-,19+/m0/s1
• InChIKey: KHCKHJGFKHOLFA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-cyclopropyl-N5-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-cyclopropyl-N5-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-cyclopropyl-N'-(2,3-dihydro-1H-inden-5-yl)-1-isobutyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.263172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.078873955
• LogD (pH = 7.4): 0.9410894
• Log P: 3.3664281
• 摩尔折射率: 113.1347 cm^3
• 极化性: 43.22347 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.47
• LOG S: -4.73
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5