(1R,3S)-3-amino-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide

• ChemBase编号: 669445
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CCCOC)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: COCCCN(C(=O)[C@@H]1CCC[C@@H](C1)N)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H30N2O3/c1-23-11-5-10-21(14-15-6-3-9-18(12-15)24-2)19(22)16-7-4-8-17(20)13-16/h3,6,9,12,16-17H,4-5,7-8,10-11,13-14,20H2,1-2H3/t16-,17+/m1/s1
• InChIKey: VEASFQVLFIZESU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-amino-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-amino-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide
• 别名: (1R*,3S*)-3-amino-N-(3-methoxybenzyl)-N-(3-methoxypropyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4077739
• LogD (pH = 7.4): -1.0039189
• Log P: 1.6167518
• 摩尔折射率: 95.7732 cm^3
• 极化性: 37.63834 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.95
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8