(3R,4R)-N-ethyl-3-(hydroxymethyl)-N-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-sulfonamide

• ChemBase编号: 817979
• 分子式: C15H32N4O3S
• 平均质量: 348.50458
• 单一同位素质量: 348.2195119
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)N(CC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)S(=O)(=O)N(CC)C
• InChI: InChI=1S/C15H32N4O3S/c1-4-17(3)23(21,22)19-11-14(15(12-19)13-20)10-18-7-5-6-16(2)8-9-18/h14-15,20H,4-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: SXMIZSHAIBECPH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-ethyl-3-(hydroxymethyl)-N-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-sulfonamide
• IUPAC传统名: (3R,4R)-N-ethyl-3-(hydroxymethyl)-N-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-sulfonamide
• 别名: (3R*,4R*)-N-ethyl-3-(hydroxymethyl)-N-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-pyrrolidinesulfonamide

理论计算性质

JChem

• Acid pKa: 15.415618
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.2071023
• LogD (pH = 7.4): -3.57143
• Log P: -1.7784665
• 摩尔折射率: 93.9633 cm^3
• 极化性: 37.429203 Å^3
• 极化表面积: 67.33 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: -1.65
• LOG S: -0.63
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 4