(1S,3R)-3-amino-N-[(2-methoxyphenyl)methyl]-N-(3-methoxypropyl)cyclopentane-1-carboxamide

• ChemBase编号: 759389
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(N(Cc1c(OC)cccc1)CCCOC)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: COCCCN(C(=O)[C@H]1CC[C@H](C1)N)Cc1ccccc1OC
• InChI: InChI=1S/C18H28N2O3/c1-22-11-5-10-20(18(21)14-8-9-16(19)12-14)13-15-6-3-4-7-17(15)23-2/h3-4,6-7,14,16H,5,8-13,19H2,1-2H3/t14-,16+/m0/s1
• InChIKey: NORVSDMMOTWGTR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[(2-methoxyphenyl)methyl]-N-(3-methoxypropyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[(2-methoxyphenyl)methyl]-N-(3-methoxypropyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(2-methoxybenzyl)-N-(3-methoxypropyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8523281
• LogD (pH = 7.4): -1.4480504
• Log P: 1.1721832
• 摩尔折射率: 91.1722 cm^3
• 极化性: 35.797054 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: 0.98
• LOG S: -2.37
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8