1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 732685
• 分子式: C27H36N4O3S
• 平均质量: 496.66474
• 单一同位素质量: 496.25081203
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1scc(c1)CN1CCCC1)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1scc(c1)CN1CCCC1)C
• InChI: InChI=1S/C27H36N4O3S/c1-28-25(32)27(31(26(28)33)14-9-21-5-7-23(34-2)8-6-21)10-15-30(16-11-27)19-24-17-22(20-35-24)18-29-12-3-4-13-29/h5-8,17,20H,3-4,9-16,18-19H2,1-2H3
• InChIKey: SKRFQYWMHIQJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.676886
• LogD (pH = 7.4): 0.70031786
• Log P: 3.0920968
• 摩尔折射率: 139.7474 cm^3
• 极化性: 53.83954 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.53
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7