2-(2-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 350204
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1c(OCC(=O)N2CCC(CC2)C)cccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)COc1ccccc1CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C21H33N3O3/c1-16-8-10-24(11-9-16)21(26)15-27-20-7-5-4-6-17(20)12-23-13-18(22(2)3)19(25)14-23/h4-7,16,18-19,25H,8-15H2,1-3H3/t18-,19-/m0/s1
• InChIKey: DYXJQBSBEJRSKW-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethanone
• 别名: (3S*,4S*)-4-(dimethylamino)-1-{2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9491171
• LogD (pH = 7.4): -0.3112152
• Log P: 1.289301
• 摩尔折射率: 107.1375 cm^3
• 极化性: 42.047134 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.7
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6