N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-cyclopentanecarbonylpiperidine-4-carboxamide

• ChemBase编号: 733684
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: [C@@H]1(NC(=O)C2CCN(C(=O)C3CCCC3)CC2)[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C21H29N3O2/c22-19-17-8-4-3-7-16(17)13-18(19)23-20(25)14-9-11-24(12-10-14)21(26)15-5-1-2-6-15/h3-4,7-8,14-15,18-19H,1-2,5-6,9-13,22H2,(H,23,25)/t18-,19-/m0/s1
• InChIKey: HMXUHWLAJYAKIE-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-cyclopentanecarbonylpiperidine-4-carboxamide
• IUPAC传统名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-cyclopentanecarbonylpiperidine-4-carboxamide
• 别名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(cyclopentylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.657376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1540605
• LogD (pH = 7.4): 0.3283971
• Log P: 1.6627535
• 摩尔折射率: 101.1737 cm^3
• 极化性: 39.70203 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.93
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3