1-(2-methoxyethyl)-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 683625
• 分子式: C30H33N5O3
• 平均质量: 511.61472
• 单一同位素质量: 511.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C30H33N5O3/c1-32-26-13-6-5-12-25(26)31-27(32)21-33-16-14-30(15-17-33)28(36)34(29(37)35(30)18-19-38-2)20-23-10-7-9-22-8-3-4-11-24(22)23/h3-13H,14-21H2,1-2H3
• InChIKey: NRUQVXWMNGUVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-(1-naphthylmethyl)-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): 1.283491
• LogD (pH = 7.4): 2.898443
• Log P: 3.226633
• 摩尔折射率: 146.1835 cm^3
• 极化性: 58.799435 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6