ethyl 4-{6-[3-(1,3-benzothiazol-2-yl)propanoyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 571896
• 分子式: C25H32N4O4S
• 平均质量: 484.61098
• 单一同位素质量: 484.21442652
• SMILES: C1(C2(C1)CCN(C(=O)CCc1nc3c(s1)cccc3)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C25H32N4O4S/c1-2-33-24(32)29-15-13-28(14-16-29)23(31)18-17-25(18)9-11-27(12-10-25)22(30)8-7-21-26-19-5-3-4-6-20(19)34-21/h3-6,18H,2,7-17H2,1H3
• InChIKey: IHZILHOCDGRHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[3-(1,3-benzothiazol-2-yl)propanoyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[3-(1,3-benzothiazol-2-yl)propanoyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({6-[3-(1,3-benzothiazol-2-yl)propanoyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5886774
• LogD (pH = 7.4): 1.5887809
• Log P: 1.5887822
• 摩尔折射率: 127.9908 cm^3
• 极化性: 50.928646 Å^3
• 极化表面积: 83.05 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: 0
• Log P: 1.45
• LOG S: -4.84
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4