(1S,3R)-3-amino-N-benzyl-N-[(3-methylpyridin-2-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 382599
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N(C(=O)[C@@H]1C[C@H](N)CC1)(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N(Cc1ncccc1C)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-15-6-5-11-22-19(15)14-23(13-16-7-3-2-4-8-16)20(24)17-9-10-18(21)12-17/h2-8,11,17-18H,9-10,12-14,21H2,1H3/t17-,18+/m0/s1
• InChIKey: LSXDSWYDFZCIKX-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6629465
• LogD (pH = 7.4): -0.20243944
• Log P: 2.418564
• 摩尔折射率: 95.7748 cm^3
• 极化性: 37.538055 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.56
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5