8-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 334019
• 分子式: C14H20ClN5O3
• 平均质量: 341.7933
• 单一同位素质量: 341.12546721
• SMILES: n1c(n[nH]c1CCC(=O)N1CCC2(OC(=O)N(C2)C)CCC1)Cl
• Canonical SMILES: Clc1n[nH]c(n1)CCC(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C14H20ClN5O3/c1-19-9-14(23-13(19)22)5-2-7-20(8-6-14)11(21)4-3-10-16-12(15)18-17-10/h2-9H2,1H3,(H,16,17,18)
• InChIKey: WKTAAKQGKSDVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.28
• 极化表面积: 91.42 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.375558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22983107
• LogD (pH = 7.4): 0.18784492
• Log P: 0.23039556
• 摩尔折射率: 85.2788 cm^3
• 极化性: 32.19195 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3