[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-methoxypiperidin-1-yl)sulfonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 650803
• 分子式: C14H29N3O4S
• 平均质量: 335.46276
• 单一同位素质量: 335.18787742
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN(C)C)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C14H29N3O4S/c1-15(2)8-12-9-17(10-13(12)11-18)22(19,20)16-6-4-14(21-3)5-7-16/h12-14,18H,4-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: VIGCQYYIFLOQMU-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-methoxypiperidin-1-yl)sulfonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxypiperidin-1-ylsulfonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(4-methoxy-1-piperidinyl)sulfonyl]-3-pyrrolidinyl}methanol

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): -5.3740788
• LogD (pH = 7.4): -3.8905225
• Log P: -2.0811677
• 摩尔折射率: 86.7747 cm^3
• 极化性: 34.78608 Å^3
• 极化表面积: 73.32 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: -2.35
• LOG S: 0.06
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4