1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethan-1-one

• ChemBase编号: 477472
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: COc1cccc(c1)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C
• InChI: InChI=1S/C21H33N3O3/c1-22-7-4-8-23(10-9-22)13-18-14-24(15-19(18)16-25)21(26)12-17-5-3-6-20(11-17)27-2/h3,5-6,11,18-19,25H,4,7-10,12-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: DEAIADILOBXWKN-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
• 别名: {(3R*,4R*)-1-[(3-methoxyphenyl)acetyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.583762
• LogD (pH = 7.4): -2.043475
• Log P: 0.055057548
• 摩尔折射率: 108.2307 cm^3
• 极化性: 42.048447 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: 0.44
• LOG S: -2.31
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6