methyl 2-[8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 561536
• 分子式: C22H27N3O5S
• 平均质量: 445.53188
• 单一同位素质量: 445.16714198
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc3c(c1)cccc3)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(s1)cccc2)CC(=O)OC
• InChI: InChI=1S/C22H27N3O5S/c1-29-12-11-25-21(28)24(15-19(26)30-2)20(27)22(25)7-9-23(10-8-22)14-17-13-16-5-3-4-6-18(16)31-17/h3-6,13H,7-12,14-15H2,1-2H3
• InChIKey: SBLBMMNVOMWFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-(1-benzothien-2-ylmethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6825315
• LogD (pH = 7.4): -0.13436611
• Log P: 1.5619241
• 摩尔折射率: 115.9644 cm^3
• 极化性: 46.24812 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.94
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6