(3R,4S)-4-cyclopropyl-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 424568
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N(C)C)C2CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C)C
• InChI: InChI=1S/C16H25N3OS/c1-5-13-15(21-10(2)17-13)16(20)19-8-12(11-6-7-11)14(9-19)18(3)4/h11-12,14H,5-9H2,1-4H3/t12-,14+/m1/s1
• InChIKey: WSFLDGILAGNMLP-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5017953
• LogD (pH = 7.4): 0.059141144
• Log P: 1.731473
• 摩尔折射率: 85.9309 cm^3
• 极化性: 32.966454 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.14
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4