8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 791723
• 分子式: C25H29N5O4S
• 平均质量: 495.59386
• 单一同位素质量: 495.19402543
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(nsn3)cc1)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)nsn2)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H29N5O4S/c1-33-13-12-30-24(32)29(17-18-4-3-5-20(14-18)34-2)23(31)25(30)8-10-28(11-9-25)16-19-6-7-21-22(15-19)27-35-26-21/h3-7,14-15H,8-13,16-17H2,1-2H3
• InChIKey: MACPSAHFGZOHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.2317497
• LogD (pH = 7.4): 1.9880265
• Log P: 2.6400135
• 摩尔折射率: 133.5447 cm^3
• 极化性: 52.19167 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.86
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6