2-[2-(dimethylamino)ethyl]-9-(3-methoxypyrazin-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 842331
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(c1c(nccn1)OC)CC2)CCN(C)C
• Canonical SMILES: COc1nccnc1N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C18H29N5O2/c1-21(2)12-13-23-14-18(5-4-15(23)24)6-10-22(11-7-18)16-17(25-3)20-9-8-19-16/h8-9H,4-7,10-14H2,1-3H3
• InChIKey: QCYDBAHMRSCMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(3-methoxypyrazin-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(3-methoxypyrazin-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(3-methoxypyrazin-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.274354
• LogD (pH = 7.4): -0.5189874
• Log P: 0.5803765
• 摩尔折射率: 98.4442 cm^3
• 极化性: 37.430237 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.31
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5