7-(cyclopropylmethyl)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 530549
• 分子式: C23H33F2N3
• 平均质量: 389.5250264
• 单一同位素质量: 389.26425451
• SMILES: N1(CC2(CN(CC3CC3)CCC2)CC1)C1CCN(c2cc(c(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(cc1F)N1CCC(CC1)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C23H33F2N3/c24-21-5-4-20(14-22(21)25)27-11-6-19(7-12-27)28-13-9-23(17-28)8-1-10-26(16-23)15-18-2-3-18/h4-5,14,18-19H,1-3,6-13,15-17H2
• InChIKey: LEYYPJUBBQRNQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[1-(3,4-difluorophenyl)piperidin-4-yl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-[1-(3,4-difluorophenyl)-4-piperidinyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3564756
• LogD (pH = 7.4): -0.02709909
• Log P: 3.7218592
• 摩尔折射率: 111.0941 cm^3
• 极化性: 42.217163 Å^3
• 极化表面积: 9.72 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: 2
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.31
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4