(1S,3R)-3-amino-N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 434154
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N(C1CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C16H22N2O2/c17-13-5-4-12(9-13)16(20)18(14-6-7-14)10-11-2-1-3-15(19)8-11/h1-3,8,12-14,19H,4-7,9-10,17H2/t12-,13+/m0/s1
• InChIKey: VEKQTCANTDWIJI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-cyclopropyl-N-(3-hydroxybenzyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.353001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5396559
• LogD (pH = 7.4): -0.9878323
• Log P: 0.6011108
• 摩尔折射率: 77.9922 cm^3
• 极化性: 30.620375 Å^3
• 极化表面积: 66.56 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: 0.46
• LOG S: -1.01
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4