1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 488514
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(CC1)cccc3)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCc2c(C1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C27H34N4O3/c1-34-18-6-15-31-26(33)30(20-23-9-4-5-14-28-23)25(32)27(31)12-16-29(17-13-27)24-11-10-21-7-2-3-8-22(21)19-24/h2-5,7-9,14,24H,6,10-13,15-20H2,1H3
• InChIKey: OJKFQOAIPIEFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-8-(1,2,3,4-tetrahydro-2-naphthalenyl)-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): -0.99807227
• LogD (pH = 7.4): 0.2832109
• Log P: 2.4107003
• 摩尔折射率: 131.1212 cm^3
• 极化性: 50.781647 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -4.41
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6