(1S,3R)-3-amino-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]cyclopentane-1-carboxamide

• ChemBase编号: 839646
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: n1c(c(sc1CCCNC(=O)[C@@H]1C[C@H](N)CC1)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H23N3OS/c1-9-10(2)19-13(17-9)4-3-7-16-14(18)11-5-6-12(15)8-11/h11-12H,3-8,15H2,1-2H3,(H,16,18)/t11-,12+/m0/s1
• InChIKey: FYRBXWWDJQLVLM-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.694323
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8976899
• LogD (pH = 7.4): -1.4921932
• Log P: 1.1280582
• 摩尔折射率: 77.541 cm^3
• 极化性: 30.209967 Å^3
• 极化表面积: 68.01 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: 2
• Log P: 1.08
• LOG S: -2.17
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5