(3R,4S)-4-cyclopropyl-1-[(dimethyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 707888
• 分子式: C13H21N3S
• 平均质量: 251.39094
• 单一同位素质量: 251.14561869
• SMILES: c1(nc(sc1C)C)CN1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1nc(c(s1)C)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C13H21N3S/c1-8-13(15-9(2)17-8)7-16-5-11(10-3-4-10)12(14)6-16/h10-12H,3-7,14H2,1-2H3/t11-,12+/m1/s1
• InChIKey: ZXZZLCLGRSLSGD-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.290913
• LogD (pH = 7.4): -0.872723
• Log P: 1.3222363
• 摩尔折射率: 71.0641 cm^3
• 极化性: 27.946188 Å^3
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.08
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3