8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 736048
• 分子式: C29H38N6O2
• 平均质量: 502.65102
• 单一同位素质量: 502.30562449
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCC(C)C)CCCc1ccncc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)CCCc1ccncc1)C
• InChI: InChI=1S/C29H38N6O2/c1-22(2)12-18-35-28(37)34(17-6-7-23-10-15-30-16-11-23)27(36)29(35)13-19-33(20-14-29)21-26-31-24-8-4-5-9-25(24)32(26)3/h4-5,8-11,15-16,22H,6-7,12-14,17-21H2,1-3H3
• InChIKey: LNZGKISUBUYVPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-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-methyl-1,3-benzodiazol-2-yl)methyl]-1-(3-methylbutyl)-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-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): 1.350764
• LogD (pH = 7.4): 3.0806735
• Log P: 3.4106073
• 摩尔折射率: 144.3111 cm^3
• 极化性: 57.054855 Å^3
• 极化表面积: 74.57 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: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -5.71
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 8