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

• ChemBase编号: 366366
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)CN(c2ccccc2)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C21H34N4O2/c1-22-9-6-10-24(12-11-22)13-18-14-25(15-19(18)17-26)21(27)16-23(2)20-7-4-3-5-8-20/h3-5,7-8,18-19,26H,6,9-17H2,1-2H3/t18-,19-/m1/s1
• InChIKey: BDZXFRKVTINDTD-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-[methyl(phenyl)amino]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-[methyl(phenyl)amino]ethanone
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(N-methyl-N-phenylglycyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.477812
• LogD (pH = 7.4): -1.9375246
• Log P: 0.16100769
• 摩尔折射率: 110.9731 cm^3
• 极化性: 42.516212 Å^3
• 极化表面积: 50.26 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.46
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 6