(1S,3R)-3-amino-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide

• ChemBase编号: 596316
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: N(C(=O)[C@@H]1C[C@H](N)CC1)(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N(Cc1ccc(s1)C)Cc1ccccn1
• InChI: InChI=1S/C18H23N3OS/c1-13-5-8-17(23-13)12-21(11-16-4-2-3-9-20-16)18(22)14-6-7-15(19)10-14/h2-5,8-9,14-15H,6-7,10-12,19H2,1H3/t14-,15+/m0/s1
• InChIKey: PBORHGSPPFQEAL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[(5-methyl-2-thienyl)methyl]-N-(2-pyridinylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5782975
• LogD (pH = 7.4): -0.15657595
• Log P: 2.4638848
• 摩尔折射率: 92.6798 cm^3
• 极化性: 36.16866 Å^3
• 极化表面积: 59.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.34
• 极化表面积: 59.22 Å^2