4-(3-fluoropyridin-2-yl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 839126
• 分子式: C18H27FN4O2
• 平均质量: 350.4309832
• 单一同位素质量: 350.21180434
• SMILES: N1(c2ncccc2F)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)c1ncccc1F
• InChI: InChI=1S/C18H27FN4O2/c1-21-10-11-23(17-15(19)4-3-8-20-17)14-18(21)6-5-16(24)22(9-7-18)12-13-25-2/h3-4,8H,5-7,9-14H2,1-2H3
• InChIKey: KSBYORKZXNUZME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluoropyridin-2-yl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(3-fluoropyridin-2-yl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(3-fluoro-2-pyridinyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.326117
• LogD (pH = 7.4): 0.39706463
• Log P: 0.91695815
• 摩尔折射率: 95.564 cm^3
• 极化性: 36.177856 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.02
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4