N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 595703
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: [C@H]1(NC(=O)C2CCN(CC2)C(C)C)[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1NC(=O)C1CCN(CC1)C(C)C)cccc2
• InChI: InChI=1S/C20H29N3O2/c1-13(2)23-10-8-15(9-11-23)20(25)22-19-17-7-5-4-6-16(17)12-18(19)21-14(3)24/h4-7,13,15,18-19H,8-12H2,1-3H3,(H,21,24)(H,22,25)/t18-,19-/m1/s1
• InChIKey: RWGNZOZVDASRKI-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.94603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0152078
• LogD (pH = 7.4): -0.6987552
• Log P: 1.359155
• 摩尔折射率: 98.9125 cm^3
• 极化性: 38.58904 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: 2.88
• LOG S: -4.16
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4