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

• ChemBase编号: 526029
• 分子式: C28H35N5O2S
• 平均质量: 505.6748
• 单一同位素质量: 505.25114639
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)CCCc1ccncc1)C
• InChI: InChI=1S/C28H35N5O2S/c1-21(2)11-17-33-27(35)32(16-5-6-22-9-14-29-15-10-22)26(34)28(33)12-18-31(19-13-28)20-25-30-23-7-3-4-8-24(23)36-25/h3-4,7-10,14-15,21H,5-6,11-13,16-20H2,1-2H3
• InChIKey: NLZVNEMYTUKEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylbutyl)-3-[3-(4-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): 1.7355582
• LogD (pH = 7.4): 3.557996
• Log P: 4.0408993
• 摩尔折射率: 141.5746 cm^3
• 极化性: 56.268528 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -5.75
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8