(1R,3S)-3-amino-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide

• ChemBase编号: 662756
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(N(Cc1c2c(ccc1)cccc2)CCCO)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: OCCCN(C(=O)[C@@H]1CCC[C@@H](C1)N)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H28N2O2/c22-19-10-4-8-17(14-19)21(25)23(12-5-13-24)15-18-9-3-7-16-6-1-2-11-20(16)18/h1-3,6-7,9,11,17,19,24H,4-5,8,10,12-15,22H2/t17-,19+/m1/s1
• InChIKey: NCUGAHNMRHPPDF-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-amino-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-amino-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide
• 别名: (1R*,3S*)-3-amino-N-(3-hydroxypropyl)-N-(1-naphthylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.932506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9037523
• LogD (pH = 7.4): -0.49989736
• Log P: 2.1207733
• 摩尔折射率: 101.009 cm^3
• 极化性: 40.753292 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.58
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 6