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

• ChemBase编号: 626865
• 分子式: C18H27ClN4O
• 平均质量: 350.88618
• 单一同位素质量: 350.18733918
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncccc1Cl)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)c2ncccc2Cl)CCC1=O)C
• InChI: InChI=1S/C18H27ClN4O/c1-21(2)12-13-23-14-18(6-5-16(23)24)7-10-22(11-8-18)17-15(19)4-3-9-20-17/h3-4,9H,5-8,10-14H2,1-2H3
• InChIKey: YWAOYVIKLSFMGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9547335
• LogD (pH = 7.4): 0.86505216
• Log P: 1.9653074
• 摩尔折射率: 98.6292 cm^3
• 极化性: 37.678795 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.88
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4