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

• ChemBase编号: 586289
• 分子式: C19H22ClN3OS
• 平均质量: 375.91548
• 单一同位素质量: 375.11721102
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ncsc1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)Cc1cscn1
• InChI: InChI=1S/C19H22ClN3OS/c20-16-3-1-15(2-4-16)10-23-13-19(9-18(23)24)5-7-22(8-6-19)11-17-12-25-14-21-17/h1-4,12,14H,5-11,13H2
• InChIKey: KNYZMRWTDPYFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(1,3-thiazol-4-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): 0.7869224
• LogD (pH = 7.4): 2.2359662
• Log P: 2.4233997
• 摩尔折射率: 101.2654 cm^3
• 极化性: 39.26035 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: 2.19
• LOG S: -3.81
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4