8-(1,3-benzothiazol-2-ylmethyl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 641269
• 分子式: C27H33N5O2S
• 平均质量: 491.64822
• 单一同位素质量: 491.23549632
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)CCCc1cccnc1)C
• InChI: InChI=1S/C27H33N5O2S/c1-20(2)18-32-26(34)31(14-6-8-21-7-5-13-28-17-21)25(33)27(32)11-15-30(16-12-27)19-24-29-22-9-3-4-10-23(22)35-24/h3-5,7,9-10,13,17,20H,6,8,11-12,14-16,18-19H2,1-2H3
• InChIKey: PITQXCAZEAVLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-1-isobutyl-3-[3-(3-pyridinyl)propyl]-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): 1.3931882
• LogD (pH = 7.4): 3.1917934
• Log P: 3.6742842
• 摩尔折射率: 136.8966 cm^3
• 极化性: 54.426384 Å^3
• 极化表面积: 69.64 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: 3.2
• LOG S: -5.02
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7