(3R,4S)-4-cyclopropyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 389550
• 分子式: C11H18N4S
• 平均质量: 238.35242
• 单一同位素质量: 238.1252176
• SMILES: c1(nnc(s1)C)CN1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1nnc(s1)CN1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C11H18N4S/c1-7-13-14-11(16-7)6-15-4-9(8-2-3-8)10(12)5-15/h8-10H,2-6,12H2,1H3/t9-,10+/m1/s1
• InChIKey: FHLGFDPMVIGBAC-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3741899
• LogD (pH = 7.4): -2.3848627
• Log P: -0.21567668
• 摩尔折射率: 65.9798 cm^3
• 极化性: 25.338295 Å^3
• 极化表面积: 55.04 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.38
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3