[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 544789
• 分子式: C14H25N5OS
• 平均质量: 311.4462
• 单一同位素质量: 311.17798145
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)scnn1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)c1scnn1
• InChI: InChI=1S/C14H25N5OS/c1-17-3-2-4-18(6-5-17)7-12-8-19(9-13(12)10-20)14-16-15-11-21-14/h11-13,20H,2-10H2,1H3/t12-,13-/m1/s1
• InChIKey: CBULRKFVLJOHPA-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417363
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.975857
• LogD (pH = 7.4): -2.343071
• Log P: -0.49808905
• 摩尔折射率: 88.0774 cm^3
• 极化性: 32.71433 Å^3
• 极化表面积: 55.73 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: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: 0.51
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4