7-(2-hydroxyethyl)-2-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 847487
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2cc(n3cnnc3)ccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H23N5O3/c25-10-9-22-7-2-5-19(18(22)27)6-8-23(12-19)17(26)15-3-1-4-16(11-15)24-13-20-21-14-24/h1,3-4,11,13-14,25H,2,5-10,12H2
• InChIKey: ARBCWHIRYYNBLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[3-(1,2,4-triazol-4-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66437805
• LogD (pH = 7.4): -0.66424364
• Log P: -0.6642419
• 摩尔折射率: 111.9996 cm^3
• 极化性: 38.18476 Å^3
• 极化表面积: 91.56 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: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.33
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4