2-[(5-chlorothiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 353418
• 分子式: C19H22ClN3OS
• 平均质量: 375.91548
• 单一同位素质量: 375.11721102
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(Cc2sc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(s1)CN1CCC2(C1)CCCN(C2=O)Cc1cccnc1
• InChI: InChI=1S/C19H22ClN3OS/c20-17-5-4-16(25-17)13-22-10-7-19(14-22)6-2-9-23(18(19)24)12-15-3-1-8-21-11-15/h1,3-5,8,11H,2,6-7,9-10,12-14H2
• InChIKey: LKPMGQQSHPWHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-chlorothiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-chlorothiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-chloro-2-thienyl)methyl]-7-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.008127336
• LogD (pH = 7.4): 1.7723674
• Log P: 3.0562744
• 摩尔折射率: 100.5239 cm^3
• 极化性: 39.297935 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: 2.5
• LOG S: -2.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4