(4R)-3-methyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide

• ChemBase编号: 370715
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: C(=O)([C@H]1N(CSC1)C)N(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)[C@@H]1CSCN1C)Cc1cccnc1
• InChI: InChI=1S/C14H19N3OS/c1-3-7-17(9-12-5-4-6-15-8-12)14(18)13-10-19-11-16(13)2/h3-6,8,13H,1,7,9-11H2,2H3/t13-/m0/s1
• InChIKey: KLXTZFYKIKMEGO-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-3-methyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide
• IUPAC传统名: (4R)-3-methyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide
• 别名: (4R)-N-allyl-3-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79715073
• LogD (pH = 7.4): 1.0214156
• Log P: 1.0247704
• 摩尔折射率: 79.3528 cm^3
• 极化性: 30.830795 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 0.78
• LOG S: -0.59
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5