1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 752622
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N2CCCC2)cc1)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)N1CCCC1)Cc1ccccn1
• InChI: InChI=1S/C28H37N5O3/c1-36-20-6-17-33-27(35)32(22-24-7-2-3-14-29-24)26(34)28(33)12-18-30(19-13-28)21-23-8-10-25(11-9-23)31-15-4-5-16-31/h2-3,7-11,14H,4-6,12-13,15-22H2,1H3
• InChIKey: OFGQAJCZOJBGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-8-[4-(1-pyrrolidinyl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0400538
• LogD (pH = 7.4): 0.6748818
• Log P: 2.0916562
• 摩尔折射率: 140.755 cm^3
• 极化性: 53.915955 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -4.36
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 8