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

• ChemBase编号: 327415
• 分子式: C30H32N6O2
• 平均质量: 508.61408
• 单一同位素质量: 508.25867429
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: Cn1c(CN2CCC3(CC2)N(CCc2ccccc2)C(=O)N(C3=O)Cc2cccnc2)nc2c1cccc2
• InChI: InChI=1S/C30H32N6O2/c1-33-26-12-6-5-11-25(26)32-27(33)22-34-18-14-30(15-19-34)28(37)35(21-24-10-7-16-31-20-24)29(38)36(30)17-13-23-8-3-2-4-9-23/h2-12,16,20H,13-15,17-19,21-22H2,1H3
• InChIKey: YOJDMXMKNCESSR-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-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-phenylethyl)-3-(3-pyridinylmethyl)-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): 1.0647185
• LogD (pH = 7.4): 2.750402
• Log P: 3.0795937
• 摩尔折射率: 145.9005 cm^3
• 极化性: 57.44401 Å^3
• 极化表面积: 74.57 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: 2.63
• LOG S: -5.15
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7