(3R,4S)-N,N-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 401985
• 分子式: C12H22N4S
• 平均质量: 254.39488
• 单一同位素质量: 254.15651772
• SMILES: c1(N2C[C@@H]([C@H](C2)N(C)C)C(C)C)sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C12H22N4S/c1-8(2)10-6-16(7-11(10)15(4)5)12-14-13-9(3)17-12/h8,10-11H,6-7H2,1-5H3/t10-,11+/m1/s1
• InChIKey: RPCYHBQUFIAMPR-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-N,N-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-N,N-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-isopropyl-N,N-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4431528
• LogD (pH = 7.4): 0.05290872
• Log P: 1.8414083
• 摩尔折射率: 73.8835 cm^3
• 极化性: 27.510208 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 0.92
• LOG S: -0.83
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3