7-[(3,4-difluorophenyl)methyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 421034
• 分子式: C23H29F2N3S
• 平均质量: 417.5582664
• 单一同位素质量: 417.20502538
• SMILES: n1c(sc2c1CCCC2)CN1CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1F)CN1CCCC2(C1)CCN(C2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H29F2N3S/c24-18-7-6-17(12-19(18)25)13-27-10-3-8-23(15-27)9-11-28(16-23)14-22-26-20-4-1-2-5-21(20)29-22/h6-7,12H,1-5,8-11,13-16H2
• InChIKey: XBHREBUZVRBXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-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): 0.9782128
• LogD (pH = 7.4): 3.493027
• Log P: 4.662871
• 摩尔折射率: 113.9596 cm^3
• 极化性: 43.503845 Å^3
• 极化表面积: 19.37 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: 4.94
• LOG S: -4.1
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4