2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 454068
• 分子式: C19H21F2N3OS
• 平均质量: 377.4513464
• 单一同位素质量: 377.13733975
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nccs1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C19H21F2N3OS/c20-15-2-1-14(9-16(15)21)11-24-13-19(10-18(24)25)3-6-23(7-4-19)12-17-22-5-8-26-17/h1-2,5,8-9H,3-4,6-7,10-13H2
• InChIKey: IYRNXIRBBIKBKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3118016
• LogD (pH = 7.4): 1.8488433
• Log P: 2.0964534
• 摩尔折射率: 96.7426 cm^3
• 极化性: 36.790604 Å^3
• 极化表面积: 36.44 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: 2.98
• LOG S: -4.5
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4