N-[(1R,3R)-3-aminocyclopentyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 729499
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(C(=O)N[C@H]2C[C@H](N)CC2)c2NCCCc2ccc1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C15H21N3O/c16-11-6-7-12(9-11)18-15(19)13-5-1-3-10-4-2-8-17-14(10)13/h1,3,5,11-12,17H,2,4,6-9,16H2,(H,18,19)/t11-,12-/m1/s1
• InChIKey: BNYRXPWPTFLQKZ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.510295
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5771574
• LogD (pH = 7.4): -1.0265515
• Log P: 1.443105
• 摩尔折射率: 77.8341 cm^3
• 极化性: 29.022451 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.85
• LOG S: -2.67
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2