N-[(3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 425715
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CN2CCN(CCC2)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H32N4O2/c1-16-5-7-18(8-6-16)19-13-25(14-20(19)22-17(2)26)21(27)15-24-10-4-9-23(3)11-12-24/h5-8,19-20H,4,9-15H2,1-3H3,(H,22,26)/t19-,20+/m0/s1
• InChIKey: VXDFGRPIFQQFGD-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(4-methyl-1,4-diazepan-1-yl)acetyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.787148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7015226
• LogD (pH = 7.4): -0.9610104
• Log P: 0.3122552
• 摩尔折射率: 108.1166 cm^3
• 极化性: 41.885357 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.24
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4