(3S)-4-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 515474
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: N1([C@H](C(=O)N(CC1)CC(C)C)C)C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CC(CN1CCN([C@H](C1=O)C)C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H29N5O3/c1-15(2)14-27-10-11-28(16(3)23(27)30)22(29)9-8-20-25-26-21(31-20)12-17-13-24-19-7-5-4-6-18(17)19/h4-7,13,15-16,24H,8-12,14H2,1-3H3/t16-/m0/s1
• InChIKey: KIKNOJXQUOTJSE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: (3S)-4-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: (3S)-4-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3591243
• LogD (pH = 7.4): 1.3591244
• Log P: 1.3591244
• 摩尔折射率: 118.1516 cm^3
• 极化性: 45.780025 Å^3
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.31
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 6