7-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 569968
• 分子式: C16H23ClN4O2S
• 平均质量: 370.89742
• 单一同位素质量: 370.12302468
• SMILES: n1c(sc(c1Cl)CN1CC2(OC(=O)N(C2)C)CCC1)N1CCCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C16H23ClN4O2S/c1-19-10-16(23-15(19)22)5-4-6-20(11-16)9-12-13(17)18-14(24-12)21-7-2-3-8-21/h2-11H2,1H3
• InChIKey: VDKHDFULESXWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.262582
• LogD (pH = 7.4): 2.6533804
• Log P: 2.8108263
• 摩尔折射率: 95.9479 cm^3
• 极化性: 36.465157 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.75
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3