(1S,3R)-3-amino-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)cyclopentane-1-carboxamide

• ChemBase编号: 378871
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCc1cc2c(cc1)CCCC2
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C17H24N2O/c18-16-8-7-15(10-16)17(20)19-11-12-5-6-13-3-1-2-4-14(13)9-12/h5-6,9,15-16H,1-4,7-8,10-11,18H2,(H,19,20)/t15-,16+/m0/s1
• InChIKey: KDOKMZOFUMKUIV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.935766
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.47906256
• LogD (pH = 7.4): -0.07478768
• Log P: 2.5454483
• 摩尔折射率: 81.3856 cm^3
• 极化性: 31.711796 Å^3
• 极化表面积: 55.12 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: 2
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.09
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3