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

• ChemBase编号: 848174
• 分子式: C13H27N3O3S
• 平均质量: 305.43678
• 单一同位素质量: 305.17731274
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)S(=O)(=O)C
• InChI: InChI=1S/C13H27N3O3S/c1-14-4-3-5-15(7-6-14)8-12-9-16(20(2,18)19)10-13(12)11-17/h12-13,17H,3-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: CRUIRWDKXVMQGR-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.415686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.5606065
• LogD (pH = 7.4): -3.924816
• Log P: -2.1265721
• 摩尔折射率: 80.6466 cm^3
• 极化性: 32.229187 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: -0.92
• LOG S: -0.94
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3