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

• ChemBase编号: 566136
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: N1(c2ncccc2F)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)c1ncccc1F
• InChI: InChI=1S/C19H27FN4O/c1-22-11-12-24(18-16(20)3-2-9-21-18)14-19(22)7-6-17(25)23(10-8-19)13-15-4-5-15/h2-3,9,15H,4-8,10-14H2,1H3
• InChIKey: WPTGUFJYZOZGSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49856496
• LogD (pH = 7.4): 1.2246171
• Log P: 1.7445109
• 摩尔折射率: 96.4625 cm^3
• 极化性: 36.57396 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.75
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3