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

• ChemBase编号: 670729
• 分子式: C22H32FN3O
• 平均质量: 373.5073832
• 单一同位素质量: 373.25294088
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2c(c(F)ccc2)C)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1cccc(c1C)F
• InChI: InChI=1S/C22H32FN3O/c1-17-19(4-3-5-20(17)23)15-25-13-12-24(2)22(16-25)9-8-21(27)26(11-10-22)14-18-6-7-18/h3-5,18H,6-16H2,1-2H3
• InChIKey: LVWRNTWBYPRYKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40895674
• LogD (pH = 7.4): 1.2479789
• Log P: 2.7145002
• 摩尔折射率: 107.4612 cm^3
• 极化性: 41.439495 Å^3
• 极化表面积: 26.79 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: 2.69
• LOG S: -4.22
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4